[ CAS No. 56908-88-4 ] {[proInfo.proName]}

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Quality Control of [ 56908-88-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56908-88-4 ]

SDS Specification

Alternatived Products of [ 56908-88-4 ]

Product Details of [ 56908-88-4 ]

CAS No. :	56908-88-4	MDL No. :	MFCD00052415
Formula :	C₇H₅Br₃	Boiling Point :	-
Linear Structure Formula :	C₆H₃Br₂CH₂Br	InChI Key :	PWTFRUXTAFBWBW-UHFFFAOYSA-N
M.W :	328.83	Pubchem ID :	143427
Synonyms :		Chemical Name :	1,3-Dibromo-5-(bromomethyl)benzene

Calculated chemistry of [ 56908-88-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.68
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	4.53
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.86

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00674 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.0913 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00153 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Safety of [ 56908-88-4 ]

Signal Word:	Danger	Class:	8,4.1
Precautionary Statements:	P210-P240-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403-P501	UN#:	2921
Hazard Statements:	H228-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 56908-88-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 56908-88-4 ]
Downstream synthetic route of [ 56908-88-4 ]

[ 56908-88-4 ] Synthesis Path-Upstream 1~1

1
[ 56908-88-4 ]
[ 188347-49-1 ]

Reference： [1] Journal of Organic Chemistry, 1997, vol. 62, # 7, p. 2173 - 2185

[ 56908-88-4 ] Synthesis Path-Downstream 1~4

1
[ 56908-88-4 ]
[ 145691-59-4 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303

2
[ 56908-88-4 ]
KOH-solution [ No CAS ]
[ 145691-59-4 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303

3
[ 145691-59-4 ]
[ 56908-88-4 ]

Yield	Reaction Conditions	Operation in experiment
2.5 g	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 20℃; for 1h;	General procedure: 3,5-Di-t-butylbenzoic acid (5.00 g, 0.021 mol) was dissolved in anhydrous THF (250 mL) under argon atmosphere and the solution cooled to 0 C. Lithium aluminum hydride (1.62 g, 0.043 mol) was added in small portions and the solution stirred at room temperature overnight. The reaction was quenched with water, Et2O (100 mL) was added and the mixture acidified with concentrated HCl solution until the solid residue was dissolved. The medium was extracted with Et2O and the organic phase dried over MgSO4, filtered and concentrated to yield 4.31g of 5a. 1H NMR delta (CDCl3) 1.34 (s, 18H, di-t-butyl), 4.70 (s, 2H, PhCH2OH), 7.23 (d, 2H, J = 1.8 Hz, 2-CH and 6-CH), 7.38 (t, 1H, J = 1.8 Hz, 4-CH). Crude alcohol 5a (4.25 g) was dissolved in anhydrous CH2Cl2 (500 mL) and cooled at 0 C. Triphenylphosphine (10.23 g, 0.039 mol) and carbon tetrabromide (12.93 g, 0.039 mol) were added and the mixture was stirred at room temperature for 1 h. The reaction mixture was quenched with water and extracted with CH2Cl2. The organic phase was dried over MgSO4, filtered and concentrated. The product was purified by flash chromatography on silica gel with hexanes to yield 4.62 g (86%) of bromide 5b.

Reference： [1]Chemistry - A European Journal,2012,vol. 18,p. 7473 - 7485
[2]European Journal of Organic Chemistry,2007,p. 2700 - 2712
[3]Journal of Medicinal Chemistry,2015,vol. 58,p. 1215 - 1227
[4]European Journal of Medicinal Chemistry,2011,vol. 46,p. 4227 - 4237
[5]Chemical Communications,2019,vol. 55,p. 7962 - 7965

4
[ 258331-10-1 ]
[ 56908-88-4 ]
tert-butyl 2-(2-((3,5-dibromobenzyl)oxy)phenyl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere;	Terf-butyl 2-(2-hydroxyphenyl)acetate (Intermediate 21 ) (0.84 g, 4.0 mmol) was dissolved in DMF (20.2 mL) and K2C03 (0.641 g, 4.64 mmol) was added followed by 1 ,3- dibromo-5-(bromomethyl)benzene (CAS 56908-88-4) (1 .46 g, 4.44 mmol). After stirring overnight at room temperature the reaction was diluted with ethyl acetate and water. The organic phase was washed with water, dried with MgS04, filtered and concentrated. The reaction was purified by flash chromatography (0-30% EtOAc: Heptanes) to provide the title compound. 1 H NMR (400 MHz, DMSO-c/6) delta ppm 7.79 (t, J=1 .77 Hz, 1 H) 7.66 (d, J=1 .77 Hz, 2 H) 7.16 - 7.29 (m, 2 H) 6.98 (d, J=7.58 Hz, 1 H) 6.92 (td, J=7.42, 0.95 Hz, 1 H) 5.13 (s, 2 H) 3.55 (s, 2 H) 1 .34 (s, 9 H).

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 4656 - 4668
[2]Patent: WO2015/9977,2015,A1 .Location in patent: Page/Page column 132

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

Historical Records

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[ 56908-88-4 ]

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Ghs Precautionary Statements

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Code	Phrase
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P334	Immerse in cool water/wrap n wet bandages.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 56908-88-4 ] {[proInfo.proName]}

Quality Control of [ 56908-88-4 ]

Related Doc. of [ 56908-88-4 ]

Product Details of [ 56908-88-4 ]

Calculated chemistry of [ 56908-88-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 56908-88-4 ]

Application In Synthesis of [ 56908-88-4 ]

[ 56908-88-4 ] Synthesis Path-Upstream 1~1

[ 56908-88-4 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 56908-88-4 ]

Aryls

Bromides

Benzyl bromides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 56908-88-4 ]