[ CAS No. 16532-79-9 ] {[proInfo.proName]}

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Quality Control of [ 16532-79-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16532-79-9 ]

SDS Specification

Alternatived Products of [ 16532-79-9 ]

Product Details of [ 16532-79-9 ]

CAS No. :	16532-79-9	MDL No. :	MFCD00001916
Formula :	C₈H₆BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MFHFWRBXPQDZSA-UHFFFAOYSA-N
M.W :	196.04	Pubchem ID :	27914
Synonyms :

Calculated chemistry of [ 16532-79-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.66
TPSA :	23.79 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.184 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.413 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0353 mg/ml ; 0.00018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Safety of [ 16532-79-9 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 16532-79-9 ]

* 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 [ 16532-79-9 ]
Downstream synthetic route of [ 16532-79-9 ]

[ 16532-79-9 ] Synthesis Path-Upstream 1~1

1
[ 16532-79-9 ]
[ 1215205-50-7 ]

Reference： [1] Patent: US2011/82164, 2011, A1,
[2] Patent: WO2012/78593, 2012, A2,
[3] Patent: US2011/82181, 2011, A1,
[4] Patent: WO2012/78805, 2012, A1,
[5] Patent: US2012/258987, 2012, A1,

[ 16532-79-9 ] Synthesis Path-Downstream 1~3

1
[ 16532-79-9 ]
[ 136-77-6 ]
[ 105258-34-2 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 1273 - 1279
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 1542 - 1550

2
[ 850568-54-6 ]
[ 16532-79-9 ]
[ 1146547-12-7 ]

Yield	Reaction Conditions	Operation in experiment
37%	With caesium carbonate;palladium diacetate; In N,N-dimethyl-formamide; at 90℃; for 18h;	Example 8: Synthesis of 4'-[2-(2-butoxy-5-chlorobenzoylamino)-l-methyl-ethyl]-biphenyl- 4-carboxylic acid (Compound 71); 8.27 Into a 250 mL round-bottomed flask are placed 4-bromophenyl acetonitrile (2.5 g, 12.7 mmol), (4-?-butylcarbonyl)boronic acid (2.82 g, 12.7 mmol), and palladium (II) acetate (0.25 g, 1.11 mmol). A 2 M solution Of Cs2CO3 (10.5 mL) is added to the flask followed by DMF (50 mL) and the mixture is heated at 90 0C for 18 h. The reaction mixture is cooled, diluted with EtOAc (100 mL), and washed with water (5 x 100 mL), 2 M HCl (50 mL), and brine (100 mL). The organic layer is dried over Na2SO4, filtered, concentrated to dryness, and the <n="77"/>resulting residue may be purified by flash silica gel chromatography (eluent: 15percent EtOAc in hexanes) to give 8.27 (1.25 g, 37percent) as a yellow solid.

Reference： [1]Patent: WO2009/52078,2009,A1 .Location in patent: Page/Page column 74-75

3
[ 16532-79-9 ]
[ 123843-65-2 ]
[ 1182797-63-2 ]

Yield	Reaction Conditions	Operation in experiment
76%	With Pd(2+)*2C5F9O2(1-); trifluoroacetic acid; 6-methyl-2,2'-bipyridine; In tetrahydrofuran; water; at 130℃; for 1h;Microwave irradiation;	General procedure: A 2 mL microwave vialwas charged with 6-methyl-2,2'-bipyridine (16.3 mg, 0.096 mmol), Pd(O2CCF3)2(26.6 mg, 0.08 mmol) and 500 muL THF. After stirring at room temperature for 5minutes, <strong>[123843-65-2]2,6-difluoro-4-methoxybenzoic acid</strong> (376.2 mg, 2 mmol), nitrile (1mmol), water (50 muL) and TFA (77 muL, 1 mmol) were added and the mixture heated inthe microwave for 1 hour at 130 C. Themixture was diluted with DCM (15 mL) and 0.1 M NaOH (15 mL), the phases wereseparated and extracted with DCM (2 ×15 mL), dried with Na2SO4, filtered and concentratedunder reduced pressure. Purification by flash chromatography afforded ketone 3t in the yield stated in Table 3.

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 2376 - 2380

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Ritter Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 16532-79-9 ]

Aryls

[ 31938-07-5 ]

3-Bromobenzyl cyanide

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[ 215800-05-8 ]

2-(4-Bromo-2-methylphenyl)acetonitrile

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3,5-Dibromobenzylcyanide

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2-(4-Bromophenyl)propanenitrile

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Bromides

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3-Bromobenzyl cyanide

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[ 215800-05-8 ]

2-(4-Bromo-2-methylphenyl)acetonitrile

Similarity: 0.97

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3,5-Dibromobenzylcyanide

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3-(4-Bromophenyl)propanenitrile

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2-(4-Bromophenyl)propanenitrile

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Nitriles

[ 31938-07-5 ]

3-Bromobenzyl cyanide

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[ 215800-05-8 ]

2-(4-Bromo-2-methylphenyl)acetonitrile

Similarity: 0.97

[ 188347-48-0 ]

3,5-Dibromobenzylcyanide

Similarity: 0.94

[ 57775-08-3 ]

3-(4-Bromophenyl)propanenitrile

Similarity: 0.94

[ 42186-06-1 ]

2-(4-Bromophenyl)propanenitrile

Similarity: 0.89

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Prevention
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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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.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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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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P391	Collect spillage. Hazardous to the aquatic environment
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.
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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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P401
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P422
P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H220	Extremely flammable gas
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
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H300	Fatal if swallowed
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H311	Toxic in contact with skin
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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. 16532-79-9 ] {[proInfo.proName]}

Quality Control of [ 16532-79-9 ]

Related Doc. of [ 16532-79-9 ]

Product Details of [ 16532-79-9 ]

Calculated chemistry of [ 16532-79-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16532-79-9 ]

Application In Synthesis of [ 16532-79-9 ]

[ 16532-79-9 ] Synthesis Path-Upstream 1~1

[ 16532-79-9 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 16532-79-9 ]

Aryls

Bromides

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 16532-79-9 ]