1-isocyanato-3-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 93058
• Molecular Formular: C8H4F3NOS
• Molecular Mass: 219.1836696
• Monoisotopic Mass: 218.99656941
• SMILES: S(c1cc(ccc1)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H
• InChIKey: UKQVTGGTRAIGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-isocyanato-3-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 3-(Trifluoromethylthio)phenyl isocyanate

Database IDs

• CAS Number: 55225-88-2
• MDL Number: MFCD00673057
• PubChem SID: 162079756
• PubChem CID: 2733391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8515277
• LogD (pH = 7.4): 3.8515277
• Log P: 3.8515277
• Molar Refractivity: 48.1155 cm^3
• Polarizability: 17.005112 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45°C/0.01mm
• Density: 1.365

Safety Information

• Storage Warning: Toxic