1-isothiocyanato-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9529
• Molecular Formular: C9H3F6NS
• Molecular Mass: 271.1822392
• Monoisotopic Mass: 270.98903942
• SMILES: c1(N=C=S)cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: S=C=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
• InChIKey: FXOSSGVJGGNASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate

Database IDs

• CAS Number: 23165-29-9
• MDL Number: MFCD00040838
• PubChem SID: 160972836
• PubChem CID: 2733395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.750767
• LogD (pH = 7.4): 4.750768
• Log P: 4.750768
• Molar Refractivity: 55.0683 cm^3
• Polarizability: 18.670443 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/35mm
• Density: 1.48

Safety Information

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

Product Information

• Purity: 99%