CAS 23165-29-9|3,5-di(trifluoromethyl)phenyl isothiocyanate|1,3-Bis(trifluoromethyl)-5-isothiocyanatobenzene|1-isothiocyanato-3,5-bis(trifluoromethyl)benzene|1-isothiocyanato-3,5-bis(trifluoromethyl...

General Information

Structure

Molecular Formula

C₉H₃F₆NS

Molecular Mass

271.1822392

Exact Mass

270.98903942

Charge

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

Canonic Smiles

S=C=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

FC(c1cc(cc(c1)C(F)(F)F)N=C=S)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.750767

LogD (pH = 7.4)

4.750768

Log P

4.750768

Molar Refractivity

55.0683

Polarizability

18.670443

Polar Surface Area

12.36

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3,5-di(trifluoromethyl)phenyl isothiocyanate1,3-Bis(trifluoromethyl)-5-isothiocyanatobenzene3,5-Bis(trifluoromethyl)phenyl isothiocyanate 97%3,5-bis-TRIFLUOROMETHYLPHENYL ISOTHIOCYANATE3,5-双(三氟甲基)苯基异硫氰酸酯3,5-Bis(trifluoromethyl)phenyl isothiocyanate3,5-Bis(trifluoromethyl)phenyl isothiocyanate3,5-二(三氟甲基)异硫氰酸苯酯

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00040838

CAS Number

23165-29-9

PubChem SID

24870523162081907