3-(Trifluoromethyl)phenyl isothiocyanate

C₈H₄F₃NSCAS 1840-19-3203.18 g/mol

Open in Covalent MOL file

Alkyl halide Isothiocyanate

Properties

Molecular formula: C₈H₄F₃NS
Molar mass: 203.18 g/mol
Exact mass: 203.0017 Da
logP: 3.44Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H314 Causes severe skin burns and eye damage97.9% of notifiers
H318 Causes serious eye damage85.1% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H335 May cause respiratory irritation87.2% of notifiers

Aggregated from 47 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, P319, P321, P330, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

1840-19-3

SMILES

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

InChIKey

GFEPANUKFYVALF-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

Weigh it out

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

Names and synonyms

1 names

1-Isothiocyanato-3-(trifluoromethyl)benzene

Work with 3-(Trifluoromethyl)phenyl isothiocyanate

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

3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-968 % similar 3-(Trifluoromethyl)phenyl isocyanate329-01-167 % similar 3-Fluorophenyl isothiocyanate404-72-858 % similar 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene175205-38-655 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-255 % similar 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-355 % similar 3-Chlorophenyl isothiocyanate2392-68-953 % similar 3,5-Bis(trifluoromethyl)benzene402-31-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Trifluoromethyl)phenyl isothiocyanate1645-65-4 2-(Trifluoromethyl)phenyl isothiocyanate1743-86-8 4-(Trifluoromethylthio)benzonitrile332-26-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook