(3-fluoro-4-methylphenyl)urea

• ChemBase ID: 257886
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)N
• Canonical SMILES: NC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H9FN2O/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: FIPCHQOGEGTUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methylphenyl)urea
• IUPAC Traditional name: 3-fluoro-4-methylphenylurea
• Synonyms: N-(3-fluoro-4-methylphenyl)urea

Database IDs

• MDL Number: MFCD09727592
• PubChem SID: 164313796
• PubChem CID: 16780895

CALCULATED PROPERTIES

• Acid pKa: 13.584987
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5335339
• LogD (pH = 7.4): 1.5335337
• Log P: 1.5335339
• Molar Refractivity: 44.8553 cm^3
• Polarizability: 15.984423 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%