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

• ChemBase ID: 107247
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: COc1ccc(/C=C/C(=O)O)c(OC)c1
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: YIKHDPHTFYWYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)prop-2-enoic acid; (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)prop-2-enoic acid; (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 2,4-DIMETHOXYCINNAMIC ACID; (E)-3-(2,4-dimethoxyphenyl)acrylic acid; 3-(2,4-Dimethoxyphenyl)acrylic acid; trans-2,4-Dimethoxycinnamic acid; 反式-2,4-二甲氧基肉桂酸

Database IDs

• CAS Number: 6972-61-8; 16909-09-4
• EC Number: 240-955-2
• MDL Number: MFCD00016837
• PubChem SID: 24893260; 162093407
• PubChem CID: 734009

CALCULATED PROPERTIES

• Acid pKa: 3.872834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18885408
• LogD (pH = 7.4): -1.4066705
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.2513 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194 °C(lit.); 56°C
• Boiling Point: 135°C

Safety Information

• RTECS: SJ8924000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• German water hazard class: 3
• Risk Statements: R:25-34
• Safety Statements: S:26-28-36/37/39-45-53
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3O)2C6H3CH=CHCO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05203042

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D133604

Packaging
5, 25 g in glass bottle