(2Z)-3-[(5-chloro-2-methylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 295978
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: Cc1ccc(cc1NC(=O)/C=C\C(=O)O)Cl
• Canonical SMILES: Cc1ccc(cc1NC(=O)/C=C\C(=O)O)Cl
• InChI: InChI=1S/C11H10ClNO3/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-
• InChIKey: KFLFGXYJSLVOCF-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(5-chloro-2-methylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(5-chloro-2-methylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(5-Chloro-2-methylanilino)-4-oxobut-2-enoic acid; N-(5-Chloro-2-methylphenyl)maleamic acid; N-(5-氯-2-甲苯基)马来酸

Database IDs

• CAS Number: 208663-08-5
• MDL Number: MFCD00135077
• PubChem SID: 180681509
• PubChem CID: 5702437

CALCULATED PROPERTIES

• Acid pKa: 3.13139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16937183
• LogD (pH = 7.4): -0.9459011
• Log P: 2.5108535
• Molar Refractivity: 62.7303 cm^3
• Polarizability: 22.861137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%