[3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 97314
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)N
• Canonical SMILES: NC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
• InChIKey: FQEIBEOBXKJAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-(trifluoromethyl)phenylurea
• Synonyms: 3-(Carbamoylamino)benzotrifluoride; 3-Ureidobenzotrifluoride; 3-(Trifluoromethyl)phenylurea 98%

Database IDs

• CAS Number: 13114-87-9
• MDL Number: MFCD00025424
• PubChem SID: 162083924
• PubChem CID: 25712

CALCULATED PROPERTIES

• Acid pKa: 13.492533
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7552592
• LogD (pH = 7.4): 1.7552588
• Log P: 1.7552592
• Molar Refractivity: 45.5714 cm^3
• Polarizability: 15.814863 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• Storage Warning: Harmful/Irritant