3,5-Bis(trifluoromethyl)phenyl isothiocyanate

C9H3F6NSCAS 23165-29-9271.18 g/mol

Open in Covalent MOL file
FFFNSFFF
Alkyl halideIsothiocyanate

Properties

Molecular formula
C9H3F6NS
Molar mass
271.18 g/mol
Exact mass
270.9890 Da
logP
4.46Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 50 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
23165-29-9
SMILES
C1=C(C=C(C=C1C(F)(F)F)N=C=S)C(F)(F)F
InChIKey
FXOSSGVJGGNASE-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

Weigh it out

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

Work with 3,5-Bis(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-(Trifluoromethyl)phenyl isothiocyanate1840-19-368 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-466 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-260 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-750 % similar 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene175205-38-649 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-249 % similar 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-349 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook