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

• ChemBase ID: 295267
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: CC(=O)Oc1ccc(cc1)/C=C\C(=O)O
• 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-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid
• Synonyms: 4-Acetoxycinnamic acid, predominantly trans; 4-乙酰氧基 肉桂酸, 反式占主要成分98+%

Database IDs

• CAS Number: 15486-19-8
• EC Number: 239-512-6
• MDL Number: MFCD00016847
• Beilstein Number: 2645987
• PubChem SID: 180680798
• PubChem CID: 1550815

CALCULATED PROPERTIES

• Acid pKa: 3.118145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61044234
• LogD (pH = 7.4): -1.7154208
• 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: 205-208°C

Safety Information

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

Product Information

• Purity: 98+%