4-(2-hydroxyethyl)benzoic acid

• ChemBase ID: 294939
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: OCCc1ccc(cc1)C(=O)O
• Canonical SMILES: OCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: FUWHCTSQIAULAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)benzoic acid
• IUPAC Traditional name: 4-(2-hydroxyethyl)benzoic acid
• Synonyms: 4-(2-Hydroxyethyl)benzoic acid

Database IDs

• CAS Number: 46112-46-3
• MDL Number: MFCD02114379
• PubChem SID: 180680470
• PubChem CID: 506062

CALCULATED PROPERTIES

• Acid pKa: 4.1991067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1673909
• LogD (pH = 7.4): -1.881924
• Log P: 1.1521401
• Molar Refractivity: 44.8851 cm^3
• Polarizability: 16.89534 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%