CAS 23165-49-3|1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene|1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene|2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate|1-chloro-2-isothiocyanato-4...

General Information

Structure

Molecular Formula

C₈H₃ClF₃NS

Molecular Mass

237.6293296

Exact Mass

236.96268244

Charge

InChI

InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H

InChIKey

KHTMKXDMVYHDSY-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1cc(ccc1Cl)C(F)(F)F

Isomeric Smiles

c1c(c(N=C=S)cc(c1)C(F)(F)F)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.476964

LogD (pH = 7.4)

4.476964

Log P

4.476964

Molar Refractivity

53.8994

Polarizability

19.110071

Polar Surface Area

12.36

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene

Synonyms

2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate 98%2-氯-5-(三氟甲基)异硫氰酸苯酯2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate2-氯-5-(三氟甲基)苯基异硫氰酸酯

IUPAC Traditional name

1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

Beilstein Number