2-(4-bromo-2-chlorophenyl)acetic acid

• ChemBase ID: 291694
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: O=C(O)Cc1ccc(Br)cc1Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H6BrClO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: ZCWUQSVZPLUCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorophenyl)acetic acid
• IUPAC Traditional name: (4-bromo-2-chlorophenyl)acetic acid
• Synonyms: 2-(4-Bromo-2-chlorophenyl)acetic acid

Database IDs

• CAS Number: 916516-89-7
• MDL Number: MFCD11847409
• PubChem SID: 180677225
• PubChem CID: 53403617

CALCULATED PROPERTIES

• Acid pKa: 2.9333622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4608836
• LogD (pH = 7.4): -0.4981958
• Log P: 2.9837914
• Molar Refractivity: 49.7932 cm^3
• Polarizability: 19.407337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%