[4-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 42649
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1(ccc(cc1)NC(=O)N)OC(F)(F)F
• Canonical SMILES: NC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)
• InChIKey: LOSFVIMHTOMZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 4-(trifluoromethoxy)phenylurea
• Synonyms: N-[4-(Trifluoromethoxy)phenyl]urea; 1-[4-(Trifluoromethoxy)phenyl]-2-urea; 4-(Trifluoromethoxy)phenylurea

Database IDs

• MDL Number: MFCD03788552
• PubChem SID: 162047412
• PubChem CID: 2779224

CALCULATED PROPERTIES

• Acid pKa: 14.122187
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3085222
• LogD (pH = 7.4): 2.3085222
• Log P: 2.3085222
• Molar Refractivity: 42.668 cm^3
• Polarizability: 16.615139 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%