(2-fluorophenyl)urea

• ChemBase ID: 97211
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: Fc1c(cccc1)NC(=O)N
• Canonical SMILES: NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C7H7FN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: PAWVOCWEWJXILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluorophenyl)urea
• IUPAC Traditional name: O-fluorophenylurea
• Synonyms: 2-Fluorophenylurea 98%; 2-Fluorophenylurea; 2-氟苯基尿素

Database IDs

• CAS Number: 656-31-5
• EC Number: 211-513-6
• MDL Number: MFCD00014786
• Beilstein Number: 2803651
• PubChem SID: 162083822
• PubChem CID: 12606

CALCULATED PROPERTIES

• Acid pKa: 11.642368
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0201123
• LogD (pH = 7.4): 1.020089
• Log P: 1.0201126
• Molar Refractivity: 39.8141 cm^3
• Polarizability: 14.23441 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-184°C; 186-188°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%