1-isothiocyanato-3-(trifluoromethyl)benzene

• ChemBase ID: 9290
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: c1cc(cc(c1)N=C=S)C(F)(F)F
• Canonical SMILES: S=C=Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
• InChIKey: GFEPANUKFYVALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-3-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)phenyl isothiocyanate

Database IDs

• CAS Number: 1840-19-3
• MDL Number: MFCD00004806
• PubChem SID: 160972597
• PubChem CID: 137232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8729184
• LogD (pH = 7.4): 3.8729196
• Log P: 3.8729196
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 17.109228 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-208°C
• Density: 1.335
• Refractive Index: 1.5547

Safety Information

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

Product Information

• Purity: 98%