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

• ChemBase ID: 301921
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: CC(=O)Oc1ccccc1/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1OC(=O)C
• InChI: InChI=1S/C11H10O4/c1-8(12)15-10-5-3-2-4-9(10)6-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-6+
• InChIKey: UXOWQQCLBQBRMQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(acetyloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: cinnamic acid, 2-acetoxy-
• Synonyms: 2-Acetoxycinnamic acid, predominantly trans; 2-乙酸基肉桂酸

Database IDs

• CAS Number: 55620-18-3
• MDL Number: MFCD00014375
• Beilstein Number: 2694007

CALCULATED PROPERTIES

• Acid pKa: 3.8789937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11739857
• LogD (pH = 7.4): -1.4809699
• Log P: 1.7433473
• Molar Refractivity: 54.1923 cm^3
• Polarizability: 20.650467 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C

Safety Information

• RTECS: GD7875000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%