1-isothiocyanato-2-(trifluoromethoxy)benzene

• ChemBase ID: 9177
• Molecular Formular: C8H4F3NOS
• Molecular Mass: 219.1836696
• Monoisotopic Mass: 218.99656941
• SMILES: C(Oc1c(N=C=S)cccc1)(F)(F)F
• Canonical SMILES: S=C=Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-4-2-1-3-6(7)12-5-14/h1-4H
• InChIKey: ZFEJYPIWOGCCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-isothiocyanato-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)phenyl isothiocyanate; 2-Isothiocyanato-alpha,alpha,alpha-trifluoroanisole; 1-Isothiocyanato-2-(trifluoromethoxy)benzene; 2-(Trifluoromethoxy)phenyl isothiocyanate 97%

Database IDs

• CAS Number: 175205-33-1
• MDL Number: MFCD00220860
• PubChem SID: 160972484
• PubChem CID: 2777336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4261823
• LogD (pH = 7.4): 4.4261827
• Log P: 4.4261827
• Molar Refractivity: 46.1912 cm^3
• Polarizability: 17.890171 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215°C
• Density: 1.354
• Refractive Index: 1.5430

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%