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

C₈H₃ClF₃NSCAS 23163-86-2237.62 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
Boiling point: 115 °C (at 12 Torr)
logP: 4.09Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H332 Harmful if inhaled11.1% of notifiers

Aggregated from 45 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

23163-86-2

SMILES

FC(F)(F)c1cc(N=C=S)ccc1Cl

InChIKey

AHFPRSSHNSGRCU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzene, 1-chloro-4-isothiocyanato-2-(trifluoromethyl)-
Isothiocyanic acid, 4-chloro-α,α,α-trifluoro-m-tolyl ester
4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate

Work with 1-Chloro-4-isothiocyanato-2-(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

4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-669 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-962 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-460 % similar 2-Chloro-1-fluoro-4-isothiocyanatobenzene137724-66-455 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-355 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-453 % similar 3-Chloro-4-methylphenyl isothiocyanate19241-37-351 % similar 4-Bromo-3-chlorophenyl isothiocyanate32118-33-551 % 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-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-3

Elsewhere

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