5-(Trifluoromethyl)benzo-2,1,3-thiadiazole

C₇H₃F₃N₂SCAS 17754-05-1204.17 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₇H₃F₃N₂S
Molar mass: 204.17 g/mol
Exact mass: 203.9969 Da
logP: 2.71Crippen estimate
Polar surface area: 25.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

17754-05-1

SMILES

C1=CC2=NSN=C2C=C1C(F)(F)F

InChIKey

KUFWKXPZEWUROO-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F3N2S/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H

Weigh it out

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

Names and synonyms

1 names

5-(Trifluoromethyl)benzo-[2,1,3]-thiadiazole

Work with 5-(Trifluoromethyl)benzo-2,1,3-thiadiazole

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

5-Fluorobenzo-2,1,3-thiadiazole17821-75-950 % similar 4-Chloro-6-(trifluoromethyl)quinoline49713-56-646 % similar 5-(Trifluoromethyl)-1,3-benzothiazol-2-amine60388-38-746 % similar 2-Amino-6-(trifluoromethyl)benzothiazole777-12-846 % similar 7-(Trifluoromethyl)quinoline325-14-446 % similar 5-Bromo-benzo[2,1,3]thiadiazole1753-75-945 % similar 5-Chlorobenzo-2,1,3-thiadiazole2207-32-145 % similar 2,1,3-Benzothiadiazol-5-amine874-37-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook