2-(5-bromo-2-chlorophenyl)acetic acid

• ChemBase ID: 291832
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: OC(=O)Cc1c(Cl)ccc(Br)c1
• Canonical SMILES: OC(=O)Cc1cc(Br)ccc1Cl
• InChI: InChI=1S/C8H6BrClO2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: UZYYQYJXBQXUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-chlorophenyl)acetic acid
• IUPAC Traditional name: (5-bromo-2-chlorophenyl)acetic acid
• Synonyms: 2-(5-Bromo-2-chlorophenyl)acetic acid

Database IDs

• CAS Number: 177985-34-1
• MDL Number: MFCD18390584
• PubChem SID: 180677363
• PubChem CID: 15512441

CALCULATED PROPERTIES

• Acid pKa: 2.9097133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43967792
• LogD (pH = 7.4): -0.500586
• Log P: 2.9837914
• Molar Refractivity: 49.7932 cm^3
• Polarizability: 19.405571 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%