2-(3-bromo-4-hydroxyphenyl)acetic acid

• ChemBase ID: 22360
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: C(=O)(O)Cc1cc(c(cc1)O)Br
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)Br)O
• InChI: InChI=1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
• InChIKey: BFVCOQXPSXVGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (3-bromo-4-hydroxyphenyl)acetic acid
• Synonyms: 3-Bromo-4-hydroxyphenylacetic acid

Database IDs

• CAS Number: 38692-80-7
• MDL Number: MFCD00016833
• PubChem SID: 160985667
• PubChem CID: 2769628

CALCULATED PROPERTIES

• Acid pKa: 2.890804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48581955
• LogD (pH = 7.4): -1.4841354
• Log P: 2.0761814
• Molar Refractivity: 46.9693 cm^3
• Polarizability: 18.127989 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%