CAS 34662-32-3 4-Chloro-2-nitrobenzonitrile (HCID 96924)

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Basic information

CAS: 34662-32-3
Standard SMILES: N#Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: OZKOAADVLVCNFO-UHFFFAOYSA-N
Molecular formula: C7H3ClN2O2
Average molar mass: 182.56 g/mol
Monoisotopic mass: 181.98830502

Names & identifiers

Preferred name: 4-Chloro-2-nitrobenzonitrile
IUPAC: 4-chloro-2-nitrobenzonitrile
English name: 4-Chloro-2-nitrobenzonitrile
Molecular formula: C7H3ClN2O2
Molecular weight: 182.56

Names & synonyms

4-Chloro-2-nitrobenzonitrile34662-32-3EINECS 252-133-0DTXSID90188220NSC 93896RefChem:98395DTXCID20110711252-133-0Benzonitrile, 4-chloro-2-nitro-MFCD000273984-Chloro-2-nitro-benzonitrileSA5YV6UQF5

Show more names

Alectinib Impurity 295-Chloro-2-cyanonitrobenzene4-chloro-2-nitrobenzenitrileN-(4-chlorophenyl)carbamic acid (propan-2-ylideneamino) ester

CHEMBL51654NSC-938962-Nitro-4-chlorobenzonitrile4-chloro-2-nitrobenzenecarbonitrileNSC93896UNII-SA5YV6UQF54-chlor-2-nitrobenzonitrilSCHEMBL1343562

Database identifiers

CAS: 34662-32-3
PubChem CID: 96924
DTXSID: DTXSID90188220
ChEMBL: CHEMBL51654
UNII: SA5YV6UQF5
EC Number: 252-133-0
Nikkaji: J180.816H

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 99 · 99-101
Boiling point: 313.5 · 313.5±27.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
form: powder
color: lemon
InChI: 1S/C7H3ClN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
InChIKey: OZKOAADVLVCNFO-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(Cl)ccc1C#N
CAS DataBase Reference: 34662 · 34662-32-3(CAS DataBase Reference)
FDA UNII: 5 YV6UQF5 · SA5YV6UQF5
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29269090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant
safety_code: 26-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Description4-Chloro-2-nitrobenzonitrile [34662-32-3], 1-chloro-4-cyano-3-nitrobenzene, Mr 182.57, mp 100 – 101℃, is obtained by the Sandmeyer reaction of 4-chloro-2-nitrobenzene diazonium salt with copper cyanide. Reduction of the nitro group with iron yields 2-amino-4-chlorobenzonitrile: the latter is an intermediate for the production of azo dyes.