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

• ChemBase ID: 7865
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C(=O)(Oc1ccc(cc1)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+
• InChIKey: BYHBHNKBISXCEP-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(acetyloxy)phenyl]prop-2-enoic acid; (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(acetyloxy)phenyl]prop-2-enoic acid; (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid
• Synonyms: trans-4-Acetoxycinnamic acid; 4-Acetoxycinnamic acid

Database IDs

• CAS Number: 15486-19-8
• EC Number: 239-512-6
• MDL Number: MFCD00016847
• PubChem SID: 160971172
• PubChem CID: 5373941

CALCULATED PROPERTIES

• Acid pKa: 3.818145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.058674905
• LogD (pH = 7.4): -1.5106083
• Log P: 1.7433473
• Molar Refractivity: 54.1923 cm^3
• Polarizability: 20.648146 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C
• Boiling Point: 209-211°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05204289

MP Biomedicals Rare Chemical collection