(2E)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 142093
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: COc1ccc(cc1)C(=O)/C=C/C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/C(=O)O
• InChI: InChI=1S/C11H10O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-6+
• InChIKey: WORYXBDHTBWLLL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
• Synonyms: trans-3-(4-Methoxybenzoyl)acrylic acid; 3-(4-Methoxybenzoyl)acrylic acid; 反式-3-(4-甲氧基苯甲酰)丙烯酸; 3-(4-甲氧基苯甲酰)丙烯酸

Database IDs

• CAS Number: 5711-41-1
• EC Number: 000-000-0
• MDL Number: MFCD00020486
• Beilstein Number: 474529
• PubChem SID: 24883773; 162236324
• PubChem CID: 5355095

CALCULATED PROPERTIES

• Acid pKa: 2.981561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9236983
• LogD (pH = 7.4): -1.9210865
• Log P: 1.5556535
• Molar Refractivity: 54.8873 cm^3
• Polarizability: 20.565191 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C(lit.); 137-140°C

Safety Information

• RTECS: AT2250000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3OC6H4COCH=CHCO2H

DETAILS

Sigma Aldrich - 650765

Packaging
1, 5 g in glass bottle