2-Nitrobenzoyl chloride

HCID 11875

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Basic information

CAS: 610-14-0
Standard SMILES: O=C(Cl)c1ccccc1[N+](=O)[O-]
InChIKey: BWWHTIHDQBHTHP-UHFFFAOYSA-N
Molecular formula: C7H4ClNO3
Average molar mass: 185.56 g/mol
Monoisotopic mass: 184.9879707

Names & identifiers

Preferred name: 2-Nitrobenzoyl chloride
IUPAC: 2-nitrobenzoyl chloride
English name: 2-Nitrobenzoyl chloride
Molecular formula: C7H4ClNO3
Molecular weight: 185.56

Names & synonyms

2-Nitrobenzoyl chlorideO-NITROBENZOYL CHLORIDEBenzoyl chloride, 2-nitro-CCRIS 3135DTXSID4025741o-nitrobenzoic acid chlorideEINECS 210-206-4UNII-86W2G0JA5QBRN 077799186W2G0JA5QDTXCID505741NITROBENZOYL CHLORIDE, O-

Show more names

2-nitro-benzoylchlorido-nitro-benzoylchloridORTHO-NITROBENZOYLCHLORIDE2-Nitrobenzoylchloride,94%2-Nitrobenzoyl chloride,95%2-Nitrobenzoic acid chloride

4-09-00-01049 (Beilstein Handbook Reference)RefChem:887142-nitro benzoyl chlorideORTHO-NITROBENZOYL CHLORIDE2-NITROBENZOIC ACID, CHLORIDEBWWHTIHDQBHTHP-UHFFFAOYSA-N610-14-0Benzoyl chloride, o-nitro-

Database identifiers

CAS: 610-14-0
PubChem CID: 11875
DTXSID: DTXSID4025741
ChEMBL: CHEMBL1897082
UNII: 86W2G0JA5Q
EC Number: 210-206-4
Nikkaji: J96.224D

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 201

Physicochemical properties

Melting point: 17 · 17-20 °C (lit.)
Boiling point: 148 · 148-149 °C/9 mmHg (lit.)
Density: 1.404 g/mL · 1.404 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.569(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 0 · 0-6°C
form: Liquid After Melting
color: Clear yellow to orange to dark brown
BRN: 777991 · 777991
InChI: 1S/C7H4ClNO3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
InChIKey: BWWHTIHDQBHTHP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccccc1C(Cl)=O
CAS DataBase Reference: 610 · 610-14-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 86 W2G0JA5Q · 86W2G0JA5Q
NIST Chemistry Reference: o-Nitrobenzoyl chloride(610-14-0)
EPA Substance Registry System: o-Nitrobenzoyl chloride (610-14-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 5 · 5-34
Safety Statements: 26 · 26-36/37/39-45-7/9-38
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
RTECS: 6650000 · DM6650000
F: 4.4 · 4.4-9-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29163990 · 29163990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

Safety data

F: 4.4-9-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: DM6650000
ridadr: UN 3261 8/PG 2
hs_code: 29163990
risk_code: 5-34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45-7/9-38
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405