3-bromo-2-chlorobenzoic acid

• ChemBase ID: 69414
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: C(=O)(c1c(c(ccc1)Br)Cl)O
• Canonical SMILES: OC(=O)c1cccc(c1Cl)Br
• InChI: InChI=1S/C7H4BrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: LNURMIDMOXCNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chlorobenzoic acid
• IUPAC Traditional name: 3-bromo-2-chlorobenzoic acid
• Synonyms: 3-Bromo-2-chlorobenzoic acid

Database IDs

• CAS Number: 56961-27-4
• MDL Number: MFCD01569399
• PubChem SID: 162035140
• PubChem CID: 33124

CALCULATED PROPERTIES

• Acid pKa: 2.946861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4928723
• LogD (pH = 7.4): -0.4769436
• Log P: 3.003626
• Molar Refractivity: 45.7418 cm^3
• Polarizability: 17.624018 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.853

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%