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

C₈H₃ClF₃NSCAS 175205-38-6237.62 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 swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P260, P261, P264, 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

175205-38-6

SMILES

C1=CC(=C(C=C1C(F)(F)F)Cl)N=C=S

InChIKey

AZNMQMFLAAJBBT-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Chloro-4-(trifluoromethyl)phenyl isothiocyanate

Work with 2-Chloro-1-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

2,4-Dichlorophenyl isothiocyanate6590-96-158 % 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 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-451 % similar 3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-2 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-3

Elsewhere

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