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

C₈H₃BrF₃NSCAS 206559-46-8282.08 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₃BrF₃NS
Molar mass: 282.08 g/mol
Exact mass: 280.9122 Da
logP: 4.20Crippen 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 damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 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+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

206559-46-8

SMILES

FC(F)(F)c1cc(Br)ccc1N=C=S

InChIKey

GWLIKBAQYRDIID-UHFFFAOYSA-N

InChI

InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H

Weigh it out

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

Names and synonyms

2 names

Benzene, 4-bromo-1-isothiocyanato-2-(trifluoromethyl)-
4-Bromo-2-trifluoromethylphenylisothiocyanate

Work with 4-Bromo-1-isothiocyanato-2-(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

4-Bromo-2-(trifluoromethoxy)phenyl isothiocyanate238742-91-159 % similar 2-(Trifluoromethyl)phenyl isothiocyanate1743-86-858 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-455 % similar 2,5-Dibromophenyl isothiocyanate98041-67-954 % similar 1,4-Dibromo-2-(trifluoromethyl)benzene7657-09-250 % similar 5-Bromo-2-fluorobenzotrifluoride393-37-349 % similar 4-Bromo-2-(trifluoromethyl)phenol50824-04-949 % similar 2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene175205-38-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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