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

• ChemBase ID: 302187
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: c1cc(ccc1NC(=O)/C=C\C(=O)O)F
• Canonical SMILES: O=C(Nc1ccc(cc1)F)/C=C\C(=O)O
• InChI: InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5-
• InChIKey: NRDZVHHPNZDWRA-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[(4-fluorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: Maleic acid mono(4-fluorophenyl)amide; N-(4-Fluorophenyl)maleamic acid; N-(4-氟苯基)马来酸

Database IDs

• CAS Number: 780-05-2
• MDL Number: MFCD00082643
• Beilstein Number: 2842921

CALCULATED PROPERTIES

• Acid pKa: 2.961061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9618517
• LogD (pH = 7.4): -1.9429471
• Log P: 1.5360895
• Molar Refractivity: 53.1007 cm^3
• Polarizability: 18.944633 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°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: 96%