(2Z)-3-(phenylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 296064
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1ccc(cc1)NC(=O)/C=C\C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)/C=C\C(=O)O
• InChI: InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6-
• InChIKey: WHZLCOICKHIPRL-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(phenylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(phenylcarbamoyl)prop-2-enoic acid
• Synonyms: 4-Oxo-4-phenylamino-2-butenoic acid; N-Phenylmaleamic acid; N-苯基马来酸

Database IDs

• CAS Number: 555-59-9
• EC Number: 209-102-1
• MDL Number: MFCD00064075
• PubChem SID: 180681595
• PubChem CID: 1550938

CALCULATED PROPERTIES

• Acid pKa: 3.3661554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72651833
• LogD (pH = 7.4): -2.0178378
• Log P: 1.3933876
• Molar Refractivity: 52.8843 cm^3
• Polarizability: 19.185019 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°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%