CAS 27611-63-8 2-Cyanobenzoyl chloride (HCID 119681)

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Basic information

CAS: 27611-63-8
Standard SMILES: N#Cc1ccccc1C(=O)Cl
InChIKey: STNAQENUCOFEKN-UHFFFAOYSA-N
Molecular formula: C8H4ClNO
Average molar mass: 165.57 g/mol
Monoisotopic mass: 164.9981414

Names & identifiers

Preferred name: 2-Cyanobenzoyl chloride
IUPAC: 2-cyanobenzoyl chloride
English name: 2-CYANOBENZOYL CHLORIDE
Molecular formula: C8H4ClNO
Molecular weight: 165.58

Names & synonyms

2-Cyanobenzoyl chloride27611-63-8EINECS 248-572-2DTXSID10182003RefChem:86579DTXCID80104494248-572-22-cyanobenzoylchlorideBenzoyl chloride, 2-cyano-MFCD00053279Benzoyl chloride,2-cyano-2-cyano-benzoyl chloride

Show more names

2-Cyanobenzoyl chloride 95%2-Cyanobenzoic acid chloride

2-Cyanbenzoylchlorido-cyanobenzoyl chlorideSCHEMBL13402992-cyanobenzoyl chloride, AldrichCPRAKOS006272646NS00028334D87858

Database identifiers

CAS: 27611-63-8
PubChem CID: 119681
DTXSID: DTXSID10182003
EC Number: 248-572-2
Nikkaji: J250.558D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 205

Physicochemical properties

form: solid
InChI: 1S/C8H4ClNO/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4H
InChIKey: STNAQENUCOFEKN-UHFFFAOYSA-N
SMILES: ClC(=O)c1ccccc1C#N
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.