| Identification | More | [Name]
3-Chlorobenzyl cyanide | [CAS]
1529-41-5 | [Synonyms]
3-CHLOROBENZENEACETONITRILE
3-CHLOROBENZYL CYANIDE
3-CHLOROPHENYLACETONITRILE
LABOTEST-BB LT00159490
M-CHLOROBENZYL CYANIDE
M-CHLOROPHENYL-ACETONITRILE
Acetonitrile, (m-chlorophenyl)-
Benzeneacetonitrile, 3-chloro-
3-Chlorobenzyl Cyanide m-Chlorobenzyl Cyanide
3-ChlorobenzylCyanide99%
3-Chlorobenzyl
10) META CHLORO BENZYL CYANIDE
m-Chlorobenzyl nitrile | [EINECS(EC#)]
216-213-9 | [Molecular Formula]
C8H6ClN | [MDL Number]
MFCD00001908 | [Molecular Weight]
151.59 | [MOL File]
1529-41-5.mol |
| Chemical Properties | Back Directory | [Appearance]
colourless liquid | [Melting point ]
11-13 °C(lit.)
| [Boiling point ]
134-136 °C10 mm Hg(lit.)
| [density ]
1.283 g/mL at 25 °C(lit.)
| [refractive index ]
n20/D 1.544(lit.)
| [Fp ]
>230 °F
| [storage temp. ]
Store at room temperature | [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
clear liquid | [color ]
Colorless to Light yellow to Light orange | [Specific Gravity]
1.280～1.282 | [Stability:]
Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents. | [Detection Methods]
GC | [BRN ]
2042965 | [Exposure limits]
NIOSH: IDLH 25 mg/m3 | [InChI]
1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 | [InChIKey]
GTIKLPYCSAMPNG-UHFFFAOYSA-N | [SMILES]
Clc1cccc(CC#N)c1 | [CAS DataBase Reference]
1529-41-5(CAS DataBase Reference) | [NIST Chemistry Reference]
Benzeneacetonitrile, 3-chloro-(1529-41-5) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS06 | [Signal word ]
Danger | [Hazard statements ]
H301+H311+H331 | [Precautionary statements ]
P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311 | [Hazard Codes ]
T | [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 ]
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 3276 6.1/PG 1
| [WGK Germany ]
3
| [RTECS ]
AL8240000
| [HazardClass ]
6.1 | [PackingGroup ]
II | [HS Code ]
29269090 | [Storage Class]
6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | [Hazard Classifications]
Acute Tox. 3 Dermal
Acute Tox. 3 Inhalation
Acute Tox. 3 Oral | [Toxicity]
mouse,LD50,intraperitoneal,38mg/kg (38mg/kg),PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGEBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972. |
| Hazard Information | Back Directory | [Chemical Properties]
colourless liquid | [Uses]
3-Chlorobenzyl Cyanide is a useful synthetic intermediate. It was used to design EGFR Tyrosine Kinase Inhibitors. It can also be used to synthesize imidoyl thioureas as non-nucleoside reverse transcriptase inhibitors. | [Synthesis]
GENERAL METHOD: 3-chlorobenzyl chloride (1.0 mmol) and sodium cyanide (2 mmol) were dissolved in water (5 mL) and polyethylene glycol modified diisocyanate (PEG-MDIL, 0.2 g) was added. The reaction suspension was magnetically stirred under reflux conditions for the reaction time shown in Table 2. After completion of the reaction, the mixture was extracted with ether (2 × 10 mL). The organic extracts were combined and dried with anhydrous calcium chloride and subsequently concentrated under reduced pressure. By this method, the target product 3-chlorobenzeneacetonitrile was obtained in good to excellent yields (Scheme 3). | [References]
[1] Journal of Molecular Liquids, 2015, vol. 202, p. 34 - 39 |
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