1-isothiocyanato-4-(trifluoromethoxy)benzene

• ChemBase ID: 9193
• Molecular Formular: C8H4F3NOS
• Molecular Mass: 219.1836696
• Monoisotopic Mass: 218.99656941
• SMILES: c1c(ccc(c1)N=C=S)OC(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
• InChIKey: JKSZUQPHKOPVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)phenyl isothiocyanate

Database IDs

• CAS Number: 64285-95-6
• MDL Number: MFCD00042412
• PubChem SID: 160972500
• PubChem CID: 2777338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.426181
• LogD (pH = 7.4): 4.4261827
• Log P: 4.4261827
• Molar Refractivity: 46.1912 cm^3
• Polarizability: 17.887241 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%