1-bromo-2-chloro-3-nitrobenzene

• ChemBase ID: 68768
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])Cl)Br
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• InChIKey: JNIDAGAFFKAPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-3-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-3-nitrobenzene
• Synonyms: 1-Bromo-2-chloro-3-nitrobenzene; 1-Bromo-2-chloro-3-nitro-benzene

Database IDs

• CAS Number: 3970-37-4
• MDL Number: MFCD08277301
• PubChem SID: 162034498
• PubChem CID: 22736053

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: 17.23457 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+%; 98%