2-Chloro-6-methylbenzonitrile

HCID 23053

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Basic information

CAS: 6575-09-3
Standard SMILES: Cc1cccc(Cl)c1C#N
InChIKey: WQWQHJNUHQEGTN-UHFFFAOYSA-N
Molecular formula: C8H6ClN
Average molar mass: 151.59 g/mol
Monoisotopic mass: 151.0188769

Names & identifiers

Preferred name: 2-Chloro-6-methylbenzonitrile
IUPAC: 2-chloro-6-methylbenzonitrile
English name: 2-CHLORO-6-METHYLBENZONITRILE
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

2-CHLORO-6-METHYLBENZONITRILE6575-09-3Benzonitrile, 2-chloro-6-methyl-2-Cyano-3-chlorotoluene3-Chloro-2-toluonitrileo-Tolunitrile, 6-chloro-EINECS 229-499-541M65JIW54NSC-80657UNII-41M65JIW54AI3-34983DTXSID3022241

Show more names

BUTTPARK 121\11-436-CHLORO-O-TOLUNITRILE2-CHLORO-6-TOLUNITRILE2-Chloro-6-methylbenzonitrile,97%

NSC 80657RefChem:86351DTXCID202241InChI=1/C8H6ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1HWQWQHJNUHQEGTN-UHFFFAOYSA-NMFCD000017822-chloro-6-methyl-benzonitrile2-chloro-6-methylbenzenecarbonitrile

Database identifiers

CAS: 6575-09-3
PubChem CID: 23053
DTXSID: DTXSID3022241
UNII: 41M65JIW54
EC Number: 229-499-5
Nikkaji: J126.367F

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 79 · 79-81 °C (lit.)
Boiling point: 143 °C/38 · 143 °C/38 mmHg (lit.)
Density: 1.1976 · 1.1976 (rough estimate)
refractive index: 1.566 · 1.5660 (estimate)
Flash point: 143 °C/38mm · 143°C/38mm
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: Off-white to light yellow Solid
BRN: 2246414 · 2246414
InChI: 1S/C8H6ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3
InChIKey: WQWQHJNUHQEGTN-UHFFFAOYSA-N
SMILES: Cc1cccc(Cl)c1C#N
CAS DataBase Reference: 6575 · 6575-09-3(CAS DataBase Reference)
FDA UNII: 41 M65JIW54 · 41M65JIW54
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H311-H315-H319-H332
Precautionary statements: 280 h-P305+P351+P338-P309-P310 · P280h-P305+P351+P338-P309-P310
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 20 · 20/21
Safety Statements: 23 · 23
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Storage Class: 11 · 11 - Combustible Solids