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

• ChemBase ID: 34814
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=C\C(=O)O)/c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(/C=C/C(=O)O)cccc1OC
• InChI: InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
• InChIKey: QAXPUWGAGVERSJ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7461-60-1; 7345-82-6
• EC Number: 231-249-5
• MDL Number: MFCD00004376
• Beilstein Number: 2695122
• PubChem SID: 160998121; 24856650
• PubChem CID: 735842

CALCULATED PROPERTIES

• Acid pKa: 3.9013689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21636795
• LogD (pH = 7.4): -1.3921397
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.253546 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-183°C; 182-184 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Linear Formula: (CH3O)2C6H3CH=CHCO2H

DETAILS

MP Biomedicals - 05201024

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275484

Packaging
5, 25 g in glass bottle