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

• ChemBase ID: 287747
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: O=C(O)Cc1cc(Br)ccc1O
• Canonical SMILES: Oc1ccc(cc1CC(=O)O)Br
• InChI: InChI=1S/C8H7BrO3/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,10H,4H2,(H,11,12)
• InChIKey: SKGHTMGJWQZJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38692-72-7
• MDL Number: MFCD16620636
• PubChem SID: 180673278
• PubChem CID: 22106721

CALCULATED PROPERTIES

• Acid pKa: 2.8932595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48277622
• LogD (pH = 7.4): -1.42224
• Log P: 2.0761814
• Molar Refractivity: 46.9693 cm^3
• Polarizability: 18.121273 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%