(3-chloro-4-fluorophenyl)urea

• ChemBase ID: 261910
• Molecular Formular: C7H6ClFN2O
• Molecular Mass: 188.5867432
• Monoisotopic Mass: 188.01526872
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)N
• Canonical SMILES: NC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H6ClFN2O/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)
• InChIKey: PAIOBGQOUSRSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-fluorophenyl)urea
• IUPAC Traditional name: 3-chloro-4-fluorophenylurea
• Synonyms: (3-chloro-4-fluorophenyl)urea

Database IDs

• MDL Number: MFCD11183381
• PubChem SID: 164317820
• PubChem CID: 20499450

CALCULATED PROPERTIES

• Acid pKa: 13.746732
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6241573
• LogD (pH = 7.4): 1.6241571
• Log P: 1.6241573
• Molar Refractivity: 44.6189 cm^3
• Polarizability: 16.221464 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%