2-(Phenylthio)-5-(trifluoromethyl)benzonitrile

C₁₄H₈F₃NSCAS 52548-95-5279.28 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Sulfide

Properties

Molecular formula: C₁₄H₈F₃NS
Molar mass: 279.28 g/mol
Exact mass: 279.0330 Da
logP: 4.73Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

52548-95-5

SMILES

C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)C#N

InChIKey

GLHKBIKSXBHAAO-UHFFFAOYSA-N

InChI

InChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H

Weigh it out

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

Names and synonyms

1 names

2-Cyano-4-(trifluoromethyl)diphenylsulfide

Work with 2-(Phenylthio)-5-(trifluoromethyl)benzonitrile

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

2,5-Bis(trifluoromethyl)benzonitrile51012-27-255 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-054 % similar 1-(Phenylsulfanyl)-4-(trifluoromethyl)benzene53451-90-453 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-253 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-053 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-451 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-050 % similar 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook