CAS 1529-41-5 m-Chlorophenylacetonitrile (HCID 73722)

Names & identifiers

Preferred name: m-Chlorophenylacetonitrile
IUPAC: 2-(3-chlorophenyl)acetonitrile
English name: 3-Chlorobenzyl cyanide
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

3-Chlorobenzyl cyanide1529-41-53-Chlorophenylacetonitrile3-Chlorobenzeneacetonitrilem-Chlorobenzyl cyanideBENZENEACETONITRILE, 3-CHLORO-Acetonitrile, (m-chlorophenyl)-(m-Chlorophenyl)acetonitrilem-chlorophenylacetonitrileEINECS 216-213-9P8K3M9GKQ5BRN 2042965

Show more names

Meta Chloro Benzyl Cyanide3-Chlorobenzyl3-Chlorobenzyl cyani3-Chloroacetonitrilem-Chlorobenzyl nitrileLABOTEST-BB LT001594903-ChlorobenzylCyanide99%

DTXSID10165154RefChem:800355DTXCID1087645Benzeneacetonitrile, 3-chloro-(9CI)216-213-9(3-Chlorophenyl)acetonitrile2-(3-chlorophenyl)acetonitrile3-Chlorobenzylcyanide

Database identifiers

CAS: 1529-41-5
PubChem CID: 73722
DTXSID: DTXSID10165154
UNII: P8K3M9GKQ5
EC Number: 216-213-9
Nikkaji: J1.770A

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 11 · 11-13 °C(lit.)
Boiling point: 134 · 134-136 °C10 mm Hg(lit.)
Density: 1.283 g/mL · 1.283 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.544(lit.)
Flash point: 230 °F · >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: 1.28 · 1.280~1.282
BRN: 2042965 · 2042965
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
Stability: Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents.
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 · 1529-41-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 K3M9GKQ5 · P8K3M9GKQ5
NIST Chemistry Reference: 3 · Benzeneacetonitrile, 3-chloro-(1529-41-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331
Precautionary statements: 261 · P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 23 · 23/24/25-36/37/38
Safety Statements: 36 · 36/37/39-45-28B
RIDADR: 3276 · UN 3276 6.1/PG 1
WGK Germany: 3 · 3
RTECS: 8240000 · AL8240000
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29269090 · 29269090
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
Toxicity: 50 · 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.
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (91.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzeneacetonitrile, 3-chloro-

Hazard Classes and CategoriesAcute Tox. 3 (91.3%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: AL8240000
ridadr: UN 3276 6.1/PG 1
hs_code: 29269090
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.
risk_code: 23/24/25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 36/37/39-45-28B
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H301+H311+H331
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
Precautionary statements: P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311

Chemistry & industry

Applications

Uses3-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.