2-bromo-5-nitrobenzoyl chloride

• ChemBase ID: 286038
• Molecular Formular: C7H3BrClNO3
• Molecular Mass: 264.46062
• Monoisotopic Mass: 262.89848264
• SMILES: [N+](=O)(c1cc(C(=O)Cl)c(cc1)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)Cl)Br
• InChI: InChI=1S/C7H3BrClNO3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H
• InChIKey: ZXJNUFQVJRBJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitrobenzoyl chloride
• IUPAC Traditional name: 2-bromo-5-nitrobenzoyl chloride
• Synonyms: 2-bromo-5-nitrobenzoyl chloride

Database IDs

• MDL Number: MFCD18379805
• PubChem SID: 180671569
• PubChem CID: 11471072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8728952
• LogD (pH = 7.4): 2.8728952
• Log P: 2.8728952
• Molar Refractivity: 52.1202 cm^3
• Polarizability: 19.157574 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.172

Product Information

• Purity: 95%