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

• ChemBase ID: 59033
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1c(ccc(c1)C(=O)/C=C/C(=O)O)C
• Canonical SMILES: O=C(c1ccc(cc1)C)/C=C/C(=O)O
• InChI: InChI=1S/C11H10O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-6+
• InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
• Synonyms: trans-3-(4-Methylbenzoyl)acrylic acid; (2E)-4-(4-Methylphenyl)-4-oxobut-2-enoic acid; 3-(4-Methylbenzoyl)acrylic acid; 反式-3-(4-甲基苯甲酰基)丙烯酸; 3-(4-甲基苯甲酰)丙烯酸

Database IDs

• CAS Number: 20972-36-5
• MDL Number: MFCD00075338
• Beilstein Number: 2691231
• PubChem SID: 162063796; 24861365
• PubChem CID: 691106

CALCULATED PROPERTIES

• Acid pKa: 3.6059766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33715388
• LogD (pH = 7.4): -1.1141984
• Log P: 2.226746
• Molar Refractivity: 53.4653 cm^3
• Polarizability: 19.786259 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C; 138-140 °C(lit.); 138-140°C
• Hydrophobicity(logP): 2.108

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 95%; 98%
• Linear Formula: CH3C6H4COCH=CHCO2H