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| CAS No.: | 623-03-0 |
|---|---|
| Name: | 4-Chlorobenzonitrile |
| Article Data: | 695 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4ClN |
| Molecular Weight: | 137.568 |
| Synonyms: | Benzonitrile,p-chloro- (8CI);1-Chloro-4-benzonitrile;1-Chloro-4-cyanobenzene;1-Cyano-4-chlorobenzene;4-Chlorobenzonitril; |
| EINECS: | 210-765-4 |
| Density: | 1.237 g/cm3 |
| Melting Point: | 90-93 °C(lit.) |
| Boiling Point: | 222.999 °C at 760 mmHg |
| Flash Point: | 86.208 °C |
| Solubility: | insoluble in water |
| Appearance: | slightly blue crystalline powder and chunks |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/22-36/37/38 |
| Safety: | 23-26-36 |
| Transport Information: | UN 3439 |
| PSA: | 23.79000 |
| LogP: | 2.21168 |
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| Conditions | Yield |
|---|---|
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide at 20℃; for 4h; Beckmann rearrangement; | 100% |
| With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; 4 A molecular sieve In acetonitrile at 80℃; for 0.166667h; | 89% |
| With carbon disulfide; sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In benzene for 0.5h; Ambient temperature; | 85% |
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; oxygen In tert-Amyl alcohol at 130℃; under 3750.38 Torr; for 24h; | 100% |
| Stage #1: para-Chlorobenzyl alcohol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; iodine In dichloromethane at 20℃; for 1h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
| With ammonia; oxygen In tert-Amyl alcohol; water at 100℃; under 3750.38 Torr; for 5h; Autoclave; High pressure; | 99% |
| Conditions | Yield |
|---|---|
| With ammonia; iodine In tetrahydrofuran; water at 20℃; for 0.666667h; | 99% |
| With Nitroethane; pyridine hydrochloride for 1h; Heating; | 98% |
| With hydroxylamine hydrochloride; pyrographite; methanesulfonyl chloride at 100℃; for 2h; | 98% |
| Conditions | Yield |
|---|---|
| With N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide; copper(l) chloride In toluene at 100℃; for 24h; | 99% |
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide for 2h; Product distribution; Ambient temperature; also in (C2H5O)3PO, other temperature, other time; | 96% |
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide for 2h; Ambient temperature; | 96% |
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 20℃; for 3h; | 99% |
| With pyrographite; methanesulfonyl chloride at 100℃; for 0.166667h; | 98% |
| With thionyl chloride; sodium sulfite at 0℃; for 0.0833333h; | 98% |
| Conditions | Yield |
|---|---|
| With oxygen In acetone at 20℃; for 3.2h; Electrochemical reaction; | 99% |
| With potassium hydroxide; nickel copper formate; (Bu4N)2S2O8 In 1,2-dichloro-ethane at 20℃; for 13h; Oxidation; | 95% |
| With [hydroxy(tosyloxy)iodo]benzene; ammonium acetate In water; acetonitrile at 80℃; for 3h; | 92% |
- 13014-48-7
4-chlorobenzoyl cyanide
- 623-03-0
4-Cyanochlorobenzene
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In benzene at 120℃; for 12h; | 98% |
- 22699-29-2
4-chlorobenzaldehyde N,N-dimethylhydrazone
- 623-03-0
4-Cyanochlorobenzene
| Conditions | Yield |
|---|---|
| With 3,3-dimethyldioxirane In acetone at 0℃; for 0.05h; | 98% |
| With magnesium monoperoxyphthalate hexahydrate In methanol at 0℃; for 0.0833333h; | 93% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 2h; Inert atmosphere; | 98% |
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 2h; Catalytic behavior; | 96% |
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; | 96% |
- 23289-10-3
2-(4-chlorophenyl)-1,3,4-oxadiazole
- 623-03-0
4-Cyanochlorobenzene
| Conditions | Yield |
|---|---|
| With sodium t-butanolate In N,N-dimethyl-formamide at 20℃; for 4h; | 98% |
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Chemistry
Molecule structure of 4-Chlorobenzonitrile (CAS NO.623-03-0):
.
IUPAC Name: 4-Chlorobenzonitrile
Molecular Weight: 137.56636 g/mol
Molecular Formula: C7H4ClN
Density: 1.23 g/cm3
Melting Point: 90-93 °C(lit.)
Boiling Point: 223 °C at 760 mmHg
Flash Point: 108 °C
Index of Refraction: 1.563
Molar Refractivity: 36.14 cm3
Molar Volume: 111.2 cm3
Polarizability: 14.33×10-24 cm3
Surface Tension: 46.2 dyne/cm
Enthalpy of Vaporization: 45.95 kJ/mol
Vapour Pressure: 0.0986 mmHg at 25 °C
Water Solubility: insoluble
XLogP3: 2.6
H-Bond Acceptor: 1
Exact Mass: 137.003227
MonoIsotopic Mass: 137.003227
Topological Polar Surface Area: 23.8
Heavy Atom Count: 9
Canonical SMILES: C1=CC(=CC=C1C#N)Cl
InChI: InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey: GJNGXPDXRVXSEH-UHFFFAOYSA-N
EINECS: 210-765-4
Product Categories: Aromatic Nitriles; Nitriles; Benzonitriles (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds
Uses
4-Chlorobenzonitrile (CAS NO.623-03-0) is used as the imtermediates of dye, medicine and pesticide.
Toxicity Data With Reference
| 1. | eye-rbt 100 mg/24H MOD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,161. | ||
| 2. | orl-mus LD50:>300 mg/kg | JMCMAR Journal of Medicinal Chemistry. 21 (1978),906. | ||
| 3. | ipr-mus LD50:150 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-490 . |
Consensus Reports
Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 20/22-36/37/38
R20/22:Harmful by inhalation and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-26-36
S23:Do not breathe vapour.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S8:Keep container dry.
RIDADR: 3439
WGK Germany: 2
RTECS: DI2800000
Hazard Note: Harmful
HazardClass: 6.1(b)
PackingGroup: III
HS Code: 29269095
Poison by intraperitoneal route. Moderately toxic by ingestion. An eye irritant. When heated to decomposition it emits very toxic fumes of NOx, Cl−, and CN−. See also NITRILES.
Specification
4-Chlorobenzonitrile (CAS NO.623-03-0) is also named as AI3-00492 ; NSC 6111 ; Nitril kyseliny p-chlorbenzoove ; Nitril kyseliny p-chlorbenzoove [Czech] ; p-Chlorobenzonitrile ; p-Cyanochlorobenzene ; Benzonitrile, 4-chloro- ; Benzonitrile, p-chloro- . 4-Chlorobenzonitrile (CAS NO.623-03-0) is slightly blue crystalline powder and chunks. It is highly toxic. It is flammable by heat. It will produce toxic nitrogen oxide, cyanide and chloride smoke when buring. So the storage environment should be ventilate, low-temperature and dry. Keep 4-Chlorobenzonitrile separate from acids, oxidants and raw materials of food.