3-(Chloromethyl)benzonitrile

HCID 522126

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Basic information

CAS: 64407-07-4
Standard SMILES: N#Cc1cccc(CCl)c1
InChIKey: WRXVOTDGLNPNND-UHFFFAOYSA-N
Molecular formula: C8H6ClN
Average molar mass: 151.59 g/mol
Monoisotopic mass: 151.01887687

Names & identifiers

Preferred name: 3-(Chloromethyl)benzonitrile
IUPAC: 3-(chloromethyl)benzonitrile
English name: m-Cyanobenzyl chloride
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

3-(chloromethyl)benzonitrile64407-07-4DTXSID00334857RefChem:92590DTXCID50285946613-587-93-Cyanobenzyl chlorideM-CYANOBENZYL CHLORIDEBenzonitrile, 3-(chloromethyl)-MFCD02684191m-cyanobenzylchloridem-Cyanbenzylchlorid

Show more names

chloranuideZinc025839003-CYANO BENZYL CHLORIDE3-Cyanobenzyl Chloride >3-CHLOROMETHYLBENZONITRILE3-(Chloromethyl)Tolunitrile3-(chloromethyl)benzenitrile

3-(chloromethyl)benzenecarbonitrileLetrozole Impurity 30m-Nitrilebenzyl chlorideXR4PZS9QCJa-Chloro-m-tolunitrile ,alpha-Chloro-m-tolunitrile3-chloromethyl benzonitrile3-chloromethyl-benzonitrile

Database identifiers

CAS: 64407-07-4
PubChem CID: 522126
DTXSID: DTXSID00334857
UNII: XR4PZS9QCJ
EC Number: 613-587-9
Nikkaji: J180.817F

Properties

Computed structural properties

XLogP: 2.1
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: 67 to · 67.0 to 71.0 °C
Boiling point: 260 °C · 260°C(lit.)
Density: 1.1976 · 1.1976 (rough estimate)
refractive index: 1.566 · 1.5660 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKey: WRXVOTDGLNPNND-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(CCl)=C1
CAS DataBase Reference: 64407 · 64407-07-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36/38
Safety Statements: 26 · 26
RIDADR: 2923 · 2923
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: II
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (92.9%)

Safety data

wgk: 3
ridadr: 2923
hs_code: 2926907090
risk_code: 22-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H302-H315-H319
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P302+P352-P305+P351+P338