3-bromo-5-chlorobenzoic acid

• ChemBase ID: 87806
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: OC(=O)c1cc(cc(c1)Cl)Br
• Canonical SMILES: Clc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C7H4BrClO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: PBRRUJWXRUGGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chlorobenzoic acid
• IUPAC Traditional name: 3-bromo-5-chlorobenzoic acid
• Synonyms: 3-Bromo-5-chlorobenzoic acid 98%; 3-Bromo-5-chlorobenzoic acid

Database IDs

• CAS Number: 42860-02-6
• MDL Number: MFCD06797227
• PubChem SID: 162074846
• PubChem CID: 33128

CALCULATED PROPERTIES

• Acid pKa: 3.7559586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.258885
• LogD (pH = 7.4): -0.27842966
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.594889 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-194°C
• Hydrophobicity(logP): 3.593

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%; 95+%; 98%