1-bromo-3-chloro-5-nitrobenzene

• ChemBase ID: 66576
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])Cl)Br
• Canonical SMILES: Clc1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrClNO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: CVXDZAQINLBEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-chloro-5-nitrobenzene
• Synonyms: 1-Bromo-3-chloro-5-nitrobenzene; 1-Bromo-3-chloro-5-nitro-benzene

Database IDs

• CAS Number: 219817-43-3
• MDL Number: MFCD08275708
• PubChem SID: 162032313
• PubChem CID: 17839838

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: 17.19555 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%