[(4-fluorophenyl)methyl]urea

• ChemBase ID: 42118
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: C(=O)(NCc1ccc(F)cc1)N
• Canonical SMILES: NC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: ISIFPVOJHJASJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl]urea
• IUPAC Traditional name: (4-fluorophenyl)methylurea
• Synonyms: N-(4-Fluorobenzyl)urea; 4-Fluorobenzylurea; 4-Fluorobenzyl urea 97%; 4-氟苄脲

Database IDs

• CAS Number: 76523-24-5
• MDL Number: MFCD00085086
• PubChem SID: 162046881
• PubChem CID: 2737289

CALCULATED PROPERTIES

• Acid pKa: 14.029973
• 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: 16.06452 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175°C; 172-175°C; 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 98%