(2Z)-3-[(3-chlorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 296019
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: c1cc(cc(c1)Cl)NC(=O)/C=C\C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)/C=C\C(=O)O
• InChI: InChI=1S/C10H8ClNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)/b5-4-
• InChIKey: VGCOUGYIWJRLKT-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(3-chlorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(3-chlorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: Maleic acid mono(3-chlorophenyl)amide; 4-(3-Chloroanilino)-4-oxobut-2-enoic acid; N-(3-Chlorophenyl)maleamic acid; N-(3-氯苄基)马来酸

Database IDs

• CAS Number: 18196-80-0
• EC Number: 000-000-0
• MDL Number: MFCD00020464
• Beilstein Number: 2727601
• PubChem SID: 180681550
• PubChem CID: 1551107

CALCULATED PROPERTIES

• Acid pKa: 2.9673176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4948461
• LogD (pH = 7.4): -1.480914
• Log P: 1.9974322
• Molar Refractivity: 57.6891 cm^3
• Polarizability: 21.111582 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%