{[(4-fluorophenyl)methyl]carbamoyl}formic acid

• ChemBase ID: 279029
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: C(=O)(C(=O)O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(C(=O)O)NCc1ccc(cc1)F
• InChI: InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)5-11-8(12)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
• InChIKey: DXXSNUKDTVZDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-fluorophenyl)methyl]carbamoyl}formic acid
• IUPAC Traditional name: {[(4-fluorophenyl)methyl]carbamoyl}formic acid
• Synonyms: {[(4-fluorophenyl)methyl]carbamoyl}formic acid

Database IDs

• MDL Number: MFCD10018395
• PubChem SID: 164334939
• PubChem CID: 28710354

CALCULATED PROPERTIES

• Acid pKa: 2.6166499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7870436
• LogD (pH = 7.4): -2.4865122
• Log P: 1.020157
• Molar Refractivity: 45.9865 cm^3
• Polarizability: 17.392183 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%