1-chloro-2-nitrobenzene

• ChemBase ID: 89788
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: Clc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Cl
• InChI: InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
• InChIKey: BFCFYVKQTRLZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-nitrobenzene
• IUPAC Traditional name: o-chloronitrobenzene
• Synonyms: 1-Chloro-2-nitrobenzene; 2-Chloronitrobenzene 99%; 1-Chloro-2-nitrobenzene; 2-Nitrochlorobenzene; 邻氯硝基苯; 1-氯-2-硝基苯

Database IDs

• CAS Number: 88-73-3
• EC Number: 201-854-9
• MDL Number: MFCD00007061
• Beilstein Number: 509273
• Merck Index: 142151
• PubChem SID: 24869530; 24855395; 24851178; 162076644
• PubChem CID: 6945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5172746
• LogD (pH = 7.4): 2.5172746
• Log P: 2.5172746
• Molar Refractivity: 37.1833 cm^3
• Polarizability: 14.169675 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.); 31-33°C; 31-34°C
• Boiling Point: 245-246°C; 246 °C(lit.); 246°C
• Flash Point: >110°C; 126 °C; 126°C(258°F); 258.8 °F
• Auto Ignition Point: 500 °F
• Density: 1.348; 1.348 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.04 mmHg ( 25 °C)
• Vapor Density: 5.4 (vs air)

Safety Information

• Storage Warning: Toxic
• RTECS: CZ0875000
• European Hazard Symbols: Toxic (T)
• UN Number: 1578; UN1578
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-24-33-40-43-62-52/53; 22-24-52/53
• Safety Statements: 20-27-36/37-45-61; 36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• Explode Limits: 8.7 %
• GHS Hazard statements: H301 + H311; H301-H311-H317-H351-H361-H373-H402-H412
• GHS Precautionary statements: P260-P301+P310-P361-P302+P352-P405-P501A; P280-P301 + P310-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1578 6.1/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: ClC6H4NO2

DETAILS

Sigma Aldrich - C59106

Legal Information
DuPont product

Sigma Aldrich - 185760

Packaging
1 kg in glass bottle
250 g in glass bottle