4-isocyanato-1-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 98778
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: FC(c1c(ccc(c1)N=C=O)C)(F)F
• Canonical SMILES: O=C=Nc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H6F3NO/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
• InChIKey: XWSZWQGFJRBXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
• Synonyms: 4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene; 4-Methyl-3-(trifluoromethyl)phenyl isocyanate 97%

Database IDs

• CAS Number: 51903-64-1
• PubChem SID: 162085144
• PubChem CID: 3449170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2740712
• LogD (pH = 7.4): 3.2740712
• Log P: 3.2740712
• Molar Refractivity: 46.1449 cm^3
• Polarizability: 15.677601 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-191°C
• Flash Point: 79°C
• Density: 1.288
• Refractive Index: 1.48

Safety Information

• Storage Warning: Toxic/Lachrymatory/Moisture Sensitive