[(2-fluorophenyl)methyl]urea

• ChemBase ID: 270294
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: C(=O)(NCc1c(F)cccc1)N
• Canonical SMILES: NC(=O)NCc1ccccc1F
• InChI: InChI=1S/C8H9FN2O/c9-7-4-2-1-3-6(7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: KPJSRAGRCWWCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl]urea
• IUPAC Traditional name: (2-fluorophenyl)methylurea
• Synonyms: [(2-fluorophenyl)methyl]urea

Database IDs

• MDL Number: MFCD01314571
• PubChem SID: 164326204
• PubChem CID: 1471973

CALCULATED PROPERTIES

• Acid pKa: 14.027311
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.7270172
• LogD (pH = 7.4): 0.7270172
• Log P: 0.7270173
• Molar Refractivity: 42.8683 cm^3
• Polarizability: 16.064379 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%