4-bromo-2-chloro-6-methylbenzoic acid

• ChemBase ID: 248045
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1(c(cc(cc1C)Br)Cl)C(=O)O
• Canonical SMILES: Brc1cc(C)c(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C8H6BrClO2/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: ORIIFCWVWHSUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-methylbenzoic acid
• IUPAC Traditional name: 4-bromo-2-chloro-6-methylbenzoic acid
• Synonyms: 4-bromo-2-chloro-6-methylbenzoic acid

Database IDs

• MDL Number: MFCD19686179
• PubChem SID: 164303955
• PubChem CID: 56604246

CALCULATED PROPERTIES

• Acid pKa: 2.929322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9905089
• LogD (pH = 7.4): 0.03464357
• Log P: 3.5170474
• Molar Refractivity: 50.783 cm^3
• Polarizability: 19.33461 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%