1-bromo-2-chloro-4-nitrobenzene

• ChemBase ID: 86165
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: Brc1c(cc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: YKSXEJZFIQAUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-nitrobenzene
• Synonyms: 4-Bromo-3-chloronitrobenzene; 1-Bromo-2-chloro-4-nitrobenzene; 1-Bromo-2-chloro-4-nitrobenzene; 4-Bromo-3-chloronitrobenzene; 1-溴-2-氯-4-硝基苯

Database IDs

• CAS Number: 29682-39-1
• EC Number: 249-773-8
• MDL Number: MFCD00051514
• Beilstein Number: 2253107
• PubChem SID: 162073281
• PubChem CID: 34667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2860272
• LogD (pH = 7.4): 3.2860272
• Log P: 3.2860272
• Molar Refractivity: 44.8061 cm^3
• Polarizability: 17.208204 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H335-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%