4-bromo-1-chloro-2-nitrobenzene

• ChemBase ID: 41890
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(ccc(cc1[N+](=O)[O-])Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: DJRYWPGOQTUJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-nitrobenzene
• Synonyms: 4-Bromo-1-chloro-2-nitrobenzene; 4-Bromo-1-chloro-2-nitrobenzene; 5-Bromo-2-chloronitrobenzene; 4-Bromo-1-chloro-2-nitro-benzene

Database IDs

• CAS Number: 16588-24-2
• MDL Number: MFCD05863216
• PubChem SID: 162046653
• PubChem CID: 817974

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: 17.220287 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%