methyl 3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 796761
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(OC)C=Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)C=Cc1ccc(cc1)O
• InChI: InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3
• InChIKey: NITWSHWHQAQBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: Methyl 3-(4-hydroxyphenyl)acrylate

Database IDs

• CAS Number: 3943-97-3

CALCULATED PROPERTIES

• Acid pKa: 9.398705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2116938
• LogD (pH = 7.4): 2.20744
• Log P: 2.2117484
• Molar Refractivity: 49.8099 cm^3
• Polarizability: 18.893393 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%