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

• ChemBase ID: 60194
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1cc(c(cc1/C=C/C(=O)O)OC)OC(=O)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(=O)C
• InChI: InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+
• InChIKey: IHKNVZISLLDMOR-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoic acid
• Synonyms: 4-Acetoxy-3-methoxycinnamic acid; (2E)-3-[4-(Acetyloxy)-3-methoxyphenyl]acrylic acid; 4-乙酰氧基 -3-甲氧基肉桂酸

Database IDs

• CAS Number: 2596-47-6
• MDL Number: MFCD00014378
• Beilstein Number: 2218026
• PubChem SID: 162025935
• PubChem CID: 5354677

CALCULATED PROPERTIES

• Acid pKa: 3.4844077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42098403
• LogD (pH = 7.4): -1.7943076
• Log P: 1.585676
• Molar Refractivity: 60.6555 cm^3
• Polarizability: 23.195751 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196°C

Safety Information

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

Product Information

• Purity: 98+%