(2Z)-3-[(3,4-dichlorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 296058
• Molecular Formular: C10H7Cl2NO3
• Molecular Mass: 260.07348
• Monoisotopic Mass: 258.98029845
• SMILES: c1cc(c(cc1NC(=O)/C=C\C(=O)O)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)/C=C\C(=O)O
• InChI: InChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3-
• InChIKey: YMYKNYVBUCMJOG-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(3,4-dichlorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(3,4-dichlorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(3,4-Dichloroanilino)-4-oxo-2-butenoic acid; N-(3,4-Dichlorophenyl)maleamic acid; N-(3,4-二氯苯基)马来酸

Database IDs

• CAS Number: 21395-61-9
• MDL Number: MFCD00020466
• PubChem SID: 180681589
• PubChem CID: 1559451

CALCULATED PROPERTIES

• Acid pKa: 2.6890192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1342028
• LogD (pH = 7.4): -0.9003086
• Log P: 2.601477
• Molar Refractivity: 62.4939 cm^3
• Polarizability: 23.089102 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205°C dec.

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%