5-bromo-2-chloro-3-nitrobenzoic acid

• ChemBase ID: 241825
• Molecular Formular: C7H3BrClNO4
• Molecular Mass: 280.46002
• Monoisotopic Mass: 278.89339726
• SMILES: c1([N+](=O)[O-])c(c(C(=O)O)cc(c1)Br)Cl
• Canonical SMILES: Brc1cc([N+](=O)[O-])c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H3BrClNO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
• InChIKey: BLINULPTLDKOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-3-nitrobenzoic acid
• IUPAC Traditional name: 5-bromo-2-chloro-3-nitrobenzoic acid
• Synonyms: 5-bromo-2-chloro-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12173017
• PubChem SID: 164297735
• PubChem CID: 22403367

CALCULATED PROPERTIES

• Acid pKa: 2.5936813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1295263
• LogD (pH = 7.4): -0.5634925
• Log P: 2.9436102
• Molar Refractivity: 53.0665 cm^3
• Polarizability: 19.795849 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%