1-isothiocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 9326
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: c1ccc(c(c1)N=C=S)C(F)(F)F
• Canonical SMILES: S=C=Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
• InChIKey: FCEKLQPJGXIQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-2-(trifluoromethyl)benzene
• Synonyms: 2-(Trifluoromethyl)phenyl isothiocyanate; 1-isothiocyanato-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1743-86-8
• MDL Number: MFCD00039644
• PubChem SID: 160972633
• PubChem CID: 737162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.872919
• LogD (pH = 7.4): 3.8729196
• Log P: 3.8729196
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 17.11035 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/10mm
• Density: 1.346
• Refractive Index: 1.5660

Safety Information

• Storage Warning: LACHRYMATOR, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%