3-[3-(hydroxymethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 238414
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(/C=C/c1cc(CO)ccc1)O
• Canonical SMILES: OCc1cccc(c1)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O3/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6,11H,7H2,(H,12,13)
• InChIKey: JXEFDGVIAFGYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(hydroxymethyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[3-(hydroxymethyl)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD14687996
• PubChem SID: 164294324
• PubChem CID: 20200621

CALCULATED PROPERTIES

• Acid pKa: 4.4722595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3034192
• LogD (pH = 7.4): -1.4625398
• Log P: 1.3687365
• Molar Refractivity: 49.8758 cm^3
• Polarizability: 18.652954 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%