2-(3-bromophenyl)-2-hydroxyacetic acid

• ChemBase ID: 15080
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1cc(cc(c1)C(C(=O)O)O)Br
• Canonical SMILES: OC(=O)C(c1cccc(c1)Br)O
• InChI: InChI=1S/C8H7BrO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
• InChIKey: CBEMVOYIUQADIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (3-bromophenyl)(hydroxy)acetic acid
• Synonyms: 3-Bromomandelic acid

Database IDs

• CAS Number: 49839-81-8
• MDL Number: MFCD03789129
• PubChem SID: 160978387
• PubChem CID: 2757028

CALCULATED PROPERTIES

• Acid pKa: 2.5798755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1605947
• LogD (pH = 7.4): -1.8431973
• Log P: 1.6645882
• Molar Refractivity: 46.3266 cm^3
• Polarizability: 18.131384 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%