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[ CAS No. 151504-80-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 151504-80-2

Chemical Structure| 151504-80-2

Structure of 151504-80-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 151504-80-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 151504-80-2 ]

SDS Specification

Alternatived Products of [ 151504-80-2 ]

Product Citations

Product Details of [ 151504-80-2 ]

CAS No. :	151504-80-2	MDL No. :	MFCD00171532
Formula :	C₇H₃ClF₃NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MOTWHSMEZCFDOD-UHFFFAOYSA-N
M.W :	225.55	Pubchem ID :	2778985
Synonyms :

Calculated chemistry of [ 151504-80-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.28
TPSA :	45.82 ?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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0751 mg/ml ; 0.000333 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0286 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.116 mg/ml ; 0.000515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Safety of [ 151504-80-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 151504-80-2 ]

* 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.

Downstream synthetic route of [ 151504-80-2 ]

[ 151504-80-2 ] Synthesis Path-Downstream 1~1

1
[ 151504-80-2 ]
[ 445-13-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; In water; at 55℃; for 3h;Green chemistry;	General procedure: To the corresponding nitro aromatic compound (1 mmol) in3mL water, 40 mg catalyst was added and the suspension wasstirred vigorously at ambient temperature. Subsequently, 2 mmolNaBH4 was added and the mixture heated to 55 C. Afterwards, theprogress of reduction process was monitored using thin layerchromatography until the complete reduction of nitro groups. After the reduction reaction completed, the catalyst was removed withan external magnet and washed with ethanol. The products werepurified by a short column chromatography over silica gel to obtainthe corresponding compounds in high purity. 1H NMR spectra andcomparison of melting points to authentic samples were used forrecognizing of the reaction products.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2929 - 2932
[2]Journal of Molecular Structure,

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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 ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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P370 + P378	In case of fire:
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P401
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P411
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P413
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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
H221	Flammable gas
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
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H332	Harmful if inhaled
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H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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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