(3-fluorophenyl)urea

• ChemBase ID: 94140
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: N(c1cc(ccc1)F)C(=O)N
• Canonical SMILES: NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C7H7FN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: OLVWURSZQFCLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)urea
• IUPAC Traditional name: M-fluorophenylurea
• Synonyms: 3-Fluorophenylurea

Database IDs

• MDL Number: MFCD03094128
• PubChem SID: 162080795
• PubChem CID: 13039

CALCULATED PROPERTIES

• Acid pKa: 13.184735
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0201126
• LogD (pH = 7.4): 1.0201119
• Log P: 1.0201126
• Molar Refractivity: 39.8141 cm^3
• Polarizability: 14.233812 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant