3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 75222
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: O=C(/C=C/c1c(c(c(cc1)OC)OC)OC)O
• Canonical SMILES: COc1c(/C=C/C(=O)O)ccc(c1OC)OC
• InChI: InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)
• InChIKey: ZYOPDNLIHHFGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid; (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid; (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
• Synonyms: 2,3,4-Trimethoxycinnamic acid; (E)-3-(2,3,4-trimethoxyphenyl)acrylic acid; 3-(2,3,4-Trimethoxyphenyl)acrylic acid; trans-2,3,4-Trimethoxycinnamic acid; 2,3,4-三甲氧基肉桂酸

Database IDs

• CAS Number: 33130-03-9
• EC Number: 251-388-5
• MDL Number: MFCD00014376
• Beilstein Number: 2657904
• PubChem SID: 162040140
• PubChem CID: 735841

CALCULATED PROPERTIES

• Acid pKa: 3.7233653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11316003
• LogD (pH = 7.4): -1.632836
• Log P: 1.6630725
• Molar Refractivity: 62.4495 cm^3
• Polarizability: 23.798058 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176°C

Safety Information

• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 99%