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

C₈H₃ClF₃NSCAS 23165-49-3237.62 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₃ClF₃NS
Molar mass: 237.62 g/mol
Exact mass: 236.9627 Da
logP: 4.09Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed10.9% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H314 Causes severe skin burns and eye damage93.5% of notifiers
H318 Causes serious eye damage82.6% of notifiers
H332 Harmful if inhaled10.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

23165-49-3

SMILES

FC(F)(F)c1ccc(Cl)c(N=C=S)c1

InChIKey

KHTMKXDMVYHDSY-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzene, 1-chloro-2-isothiocyanato-4-(trifluoromethyl)-
Isothiocyanic acid, 6-chloro-α,α,α-trifluoro-m-tolyl ester
2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
NSC 172980

Work with 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-468 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-358 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-355 % similar 2-Chlorophenyl isothiocyanate2740-81-054 % similar 3,4-Dichlorobenzotrifluoride328-84-753 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-453 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-051 % similar 2,4-Bis(trifluoromethyl)chlorobenzene327-76-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene175205-38-6 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook