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

• ChemBase ID: 6831
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1(ccc(c(c1)CC(=O)O)Br)Cl
• Canonical SMILES: OC(=O)Cc1cc(Cl)ccc1Br
• InChI: InChI=1S/C8H6BrClO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: ZPSZXWVBMOMXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81682-38-4
• MDL Number: MFCD00153890
• PubChem SID: 160970138
• PubChem CID: 2735550

CALCULATED PROPERTIES

• Acid pKa: 2.8760114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40965936
• LogD (pH = 7.4): -0.50379556
• Log P: 2.9837914
• Molar Refractivity: 49.7932 cm^3
• Polarizability: 19.403294 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C; 102 - 103°C
• Hydrophobicity(logP): 2.99

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%