5-Chloro-2-nitrobenzonitrile

HCID 100506

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Basic information

CAS: 34662-31-2
Standard SMILES: N#Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: HPWJUEZFOUOUEO-UHFFFAOYSA-N
Molecular formula: C7H3ClN2O2
Average molar mass: 182.56 g/mol
Monoisotopic mass: 181.98830502

Names & identifiers

Preferred name: 5-Chloro-2-nitrobenzonitrile
IUPAC: 5-chloro-2-nitrobenzonitrile
English name: 5-Chloro-2-nitrobenzonitrile
Molecular formula: C7H3ClN2O2
Molecular weight: 182.56

Names & synonyms

5-Chloro-2-nitrobenzonitrile34662-31-2Benzonitrile, 5-chloro-2-nitro-3-Chloro-6-nitrobenzonitrile2-Nitro-5-chlorobenzonitrileEINECS 252-132-5DTXSID80188219NSC 310024RefChem:102332DTXCID60110710252-132-5HPWJUEZFOUOUEO-UHFFFAOYSA-N

Show more names

LABOTEST-BB LT001597685-chloro-2-nitrobenzenitrile5-Chloro-2-nitrobenzonitrile >5-Chloro-2-nitrobenzonitrile,97%5-CHLORO-2-NITROBENZONITRILE 97%

MFCD00007286NSC3100245-chloro-2-nitro-benzonitrileSCHEMBL1028184AKOS015889511NSC-310024AS-49761SY083570

Database identifiers

CAS: 34662-31-2
PubChem CID: 100506
DTXSID: DTXSID80188219
EC Number: 252-132-5
Nikkaji: J126.373K

Properties

Computed structural properties

XLogP: 2.2
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: 89 · 89-91 °C(lit.)
Boiling point: 120 °C/20mmHg · 120°C/20mmHg(lit.)
Density: 1.6133 · 1.6133 (rough estimate)
refractive index: 1.5557 · 1.5557 (estimate)
storage temp.: Store at room temperature
form: solid
Appearance: Light brown to brown Solid
InChI: 1S/C7H3ClN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
InChIKey: HPWJUEZFOUOUEO-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Cl)cc1C#N
CAS DataBase Reference: 34662 · 34662-31-2(CAS DataBase Reference)
NIST Chemistry Reference: 5 · Benzonitrile, 5-chloro-2-nitro-(34662-31-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses5-Chloro-2-nitrobenzonitrile has been used in the preparation of a series of 2,4-diamino-6-[(aralkyl and alicyclic)thio-, sulfinyl-, and sulfonyl]quinazolines by condensation reaction.