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

• ChemBase ID: 148173
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: c1cc(ccc1C(=O)/C=C/C(=O)O)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)/C=C/C(=O)O
• InChI: InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
• InChIKey: VQVQEUFKSRHRCT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
• Synonyms: trans-3-(4-Chlorobenzoyl)acrylic acid; 3-(4-Chlorobenzoyl)acrylic acid; 反-3-(4-氯苯甲酰)丙烯酸; 3-(4-氯苯甲酰)丙烯酸

Database IDs

• CAS Number: 6269-33-6; 29582-39-6
• MDL Number: MFCD00041465
• Beilstein Number: 2719881
• PubChem SID: 162242350; 24878065
• PubChem CID: 671716

CALCULATED PROPERTIES

• Acid pKa: 3.02955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.118201345
• LogD (pH = 7.4): -1.1536082
• Log P: 2.3173695
• Molar Refractivity: 53.2289 cm^3
• Polarizability: 19.944912 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.); 157-159°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: 97%; 99%
• Linear Formula: ClC6H4COCH=CHCO2H

DETAILS

Sigma Aldrich - 534994

Packaging
5 g in glass bottle