| Identification | More | [Name]
4-Chlorobenzyl cyanide | [CAS]
140-53-4 | [Synonyms]
4-CHLOROBENZYL CYANIDE
(4-CHLOROPHENYL)ACETONITRILE
CHLOROBENZYLCYANIDE-4
LABOTEST-BB LT00891700
PCCN
P-CHLOROBENZYL CYANIDE
P-CHLOROPHENYLACETONITRILE
TIMTEC-BB SBB004060
(p-chlorophenyl)-acetonitril
2-(4-Chlorophenyl)acetonitrile
4-Chlor-benzyl-cyanid
4-chloro-benzeneacetonitril
4-Chlorobenzeneacetonitrile
4-chloro-Benzeneacetonitrile
Acetonitrile, (p-chlorophenyl)-
Benzeneacetonitrile,4-chloro-
chlorobenzylcyanide
-Chlorophenylacetonitrile
4-Chlorobenzyl cyanide/4-Chlorophenylacetonitrile
4-Cyanochlorobenzyl/4-Cyanobenzylchloride | [EINECS(EC#)]
205-418-9 | [Molecular Formula]
C8H6ClN | [MDL Number]
MFCD00001918 | [Molecular Weight]
151.59 | [MOL File]
140-53-4.mol |
| Chemical Properties | Back Directory | [Appearance]
clear colorless to yellowish liquid after melting | [Melting point ]
25-28 °C(lit.)
| [Boiling point ]
265-267 °C(lit.)
| [density ]
1.19 g/mL at 20 °C(lit.)
| [refractive index ]
n20/D 1.543
| [Fp ]
>230 °F
| [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
0.3g/l | [form ]
Liquid After Melting | [color ]
Clear colorless to yellow | [BRN ]
971171 | [Exposure limits]
NIOSH: IDLH 25 mg/m3 | [InChI]
1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 | [InChIKey]
IVYMIRMKXZAHRV-UHFFFAOYSA-N | [SMILES]
Clc1ccc(CC#N)cc1 | [CAS DataBase Reference]
140-53-4(CAS DataBase Reference) | [NIST Chemistry Reference]
Benzeneacetonitrile, 4-chloro-(140-53-4) | [EPA Substance Registry System]
140-53-4(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS06 | [Signal word ]
Danger | [Hazard statements ]
H300-H315-H319-H335 | [Precautionary statements ]
P301+P310+P330-P302+P352-P305+P351+P338 | [Hazard Codes ]
T,Xi | [Risk Statements ]
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . | [RIDADR ]
UN 2811 6.1/PG 3
| [WGK Germany ]
3
| [RTECS ]
AL8250000
| [Hazard Note ]
Irritant/Toxic | [TSCA ]
Yes | [HazardClass ]
6.1 | [PackingGroup ]
II | [HS Code ]
29269095 | [Storage Class]
6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | [Hazard Classifications]
Acute Tox. 2 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
clear colorless to yellowish liquid after melting | [Uses]
4-Chlorobenzyl cyanide is an intermediate for the preparation of 3-methyl-2-(4-chlorophenyl)butyric acid, which can be used to prepare pyrethroid insecticides such as fenvalerate and deltamethrin, and can be used in medicine Industrial preparation of pyrimethamine. | [Definition]
ChEBI: A nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. | [Preparation]
4-Chlorobenzyl cyanide is obtained by the reaction of 4-Chlorobenzyl chloride with sodium cyanide. Add 4-Chlorobenzyl chloride and Benzyldodecyldimethylammonium bromide into the reaction pot, heat to 100°C, slowly add sodium cyanide aqueous solution, and react at 100-104°C for 5h (add sodium cyanide for 3h, keep warm for 2h). Then add water to dissolve sodium chloride, and separate the water layer to obtain the crude benzyl chloride cyanide, which is distilled under reduced pressure to collect 160 (2.66kPa) fractions to obtain the finished product of 4-Chlorobenzyl cyanide. The yield is above 81%. | [Synthesis]
Microwave radiation synthesis procedure: p-chlorophenylacetaldehyde (0.106 g, 1 mmol), hydroxylamine hydrochloride (0.083 g, 1.2 mmol) and catalyst (15 mol%) were mixed in a microwave reactor and the reaction was carried out by radiation at 140°C for 10 min. The reaction process was monitored by thin layer chromatography (TLC). After completion of the reaction, the reaction mixture was cooled to room temperature. The products were extracted using ethyl acetate (EtOAc). Subsequently, EtOAc was removed by rotary evaporator to obtain a solid product. The solid product was further purified by silica gel column chromatography. Finally, the purified p-chlorobenzeneacetonitrile was confirmed by gas chromatography-mass spectrometry (GC-MS) and nuclear magnetic resonance hydrogen spectroscopy (1H NMR) for characterization. | [References]
[1] Synthesis (Germany), 2013, vol. 45, # 23, p. 3295 - 3299
[2] European Journal of Organic Chemistry, 2017, vol. 2017, # 16, p. 2379 - 2384 |
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