1-chloro-3-nitrobenzene

• ChemBase ID: 147761
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1cc(cc(c1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
• InChIKey: KMAQZIILEGKYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-nitrobenzene
• IUPAC Traditional name: 3-chloro-nitrobenzene
• Synonyms: 1-Chloro-3-nitrobenzene; 1-Chloro-3-nitrobenzene; 3-Nitrochlorobenzene; 3-硝基氯苯; 1-氯-3-硝基苯

Database IDs

• CAS Number: 121-73-3
• EC Number: 204-496-1
• MDL Number: MFCD00007202
• Beilstein Number: 1907947
• Merck Index: 142151
• PubChem SID: 162241944; 24855266; 24853084; 24869572
• PubChem CID: 8489

CALCULATED PROPERTIES

• Log P: 2.5172746
• Molar Refractivity: 37.1833 cm^3
• Polarizability: 14.141028 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5172746
• LogD (pH = 7.4): 2.5172746

PROPERTIES

Physical Property

• Melting Point: 43-47 °C; 43-47 °C(lit.); 43-47°C
• Boiling Point: 235-236°C; 236 °C(lit.)
• Flash Point: 115 °C; 124°C(255°F); 239 °F
• Auto Ignition Point: 500 °F
• Density: 1.34; 1.534 g/mL at 25 °C(lit.)

Safety Information

• RTECS: CZ0940000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1578; UN1578
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21/22-33-51/53; 22-50/53
• Safety Statements: 22-24/25-60-61; 28-36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400; H311-H302-H373-H411-H401
• GHS Precautionary statements: P260-P280-P361-P302+P352-P405-P501A; P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1578 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: ClC6H4NO2

DETAILS

Sigma Aldrich - 218758

Packaging
250 g in glass bottle