(2E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 301232
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1cc(ccc1CO)/C=C/C(=O)O
• Canonical SMILES: OCc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6,11H,7H2,(H,12,13)/b6-5+
• InChIKey: WBVWJXSDIOLYPW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoic acid
• Synonyms: 4-Methoxycinnamic acid, predominantly trans

Database IDs

• CAS Number: 830-09-1
• EC Number: 212-594-0
• MDL Number: MFCD00004398

CALCULATED PROPERTIES

• Acid pKa: 4.2713027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11728537
• LogD (pH = 7.4): -1.6149625
• Log P: 1.3687365
• Molar Refractivity: 49.8758 cm^3
• Polarizability: 18.652891 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• RTECS: UD3391300
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 99%