1-(isocyanatomethyl)-4-(trifluoromethyl)benzene

• ChemBase ID: 101674
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: C(c1ccc(cc1)CN=C=O)(F)(F)F
• Canonical SMILES: O=C=NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
• InChIKey: MBBQXHDBRSSIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)benzyl isocyanate

Database IDs

• CAS Number: 102422-55-9
• MDL Number: MFCD07779315
• PubChem SID: 162087137
• PubChem CID: 22337699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5597022
• LogD (pH = 7.4): 2.5597022
• Log P: 2.5597022
• Molar Refractivity: 43.9245 cm^3
• Polarizability: 15.7636385 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%