1-isocyanato-4-(trifluoromethoxy)benzene

• ChemBase ID: 179981
• Molecular Formular: C8H4F3NO2
• Molecular Mass: 203.1180696
• Monoisotopic Mass: 203.01941303
• SMILES: c1(ccc(cc1)OC(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
• InChIKey: LGPKFIGMLPDYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isocyanato-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)phenyl isocyanate; 1-isocyanato-4-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 35037-73-1
• MDL Number: MFCD00035702
• PubChem SID: 164235891
• PubChem CID: 92298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.313913
• LogD (pH = 7.4): 3.313913
• Log P: 3.313913
• Molar Refractivity: 38.2003 cm^3
• Polarizability: 14.768333 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%