4-(1-hydroxyethyl)benzoic acid

• ChemBase ID: 294877
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(O)c1ccc(C(O)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12)
• InChIKey: UBXQIJLWYJGCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxyethyl)benzoic acid
• IUPAC Traditional name: 4-(1-hydroxyethyl)benzoic acid
• Synonyms: 4-(1-Hydroxyethyl)benzoic acid

Database IDs

• CAS Number: 97364-15-3
• PubChem SID: 180680408
• PubChem CID: 506061

CALCULATED PROPERTIES

• Acid pKa: 4.062533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16949105
• LogD (pH = 7.4): -1.8420578
• Log P: 1.280054
• Molar Refractivity: 44.5489 cm^3
• Polarizability: 16.965334 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%