(4-fluorophenyl)urea

• ChemBase ID: 97212
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: N(c1ccc(cc1)F)C(=O)N
• Canonical SMILES: NC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C7H7FN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: IQZBVVPYTDHTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)urea
• IUPAC Traditional name: P-fluorophenylurea
• Synonyms: 4-Fluorophenylurea; 4-Fluorophenylurea 97%; 4-氟苯脲

Database IDs

• CAS Number: 659-30-3
• MDL Number: MFCD00014787
• Beilstein Number: 2090131
• PubChem SID: 162083823
• PubChem CID: 12612

CALCULATED PROPERTIES

• Acid pKa: 14.086681
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0201126
• LogD (pH = 7.4): 1.0201125
• Log P: 1.0201126
• Molar Refractivity: 39.8141 cm^3
• Polarizability: 14.233357 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C; 183-185°C

Safety Information

• Storage Warning: Irritant
• RTECS: YT3980000
• TSCA Listed: 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 96%