2-Bromo-1,1,1,4,4,4-hexafluoro-2-butene

C₄HBrF₆CAS 400-41-9242.95 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Vinyl halide

Properties

Molecular formula: C₄HBrF₆
Molar mass: 242.95 g/mol
Exact mass: 241.9166 Da
logP: 3.39Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301+H311 Toxic if swallowed or in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H330 Fatal if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

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

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

400-41-9

SMILES

C(=C(/C(F)(F)F)\Br)\C(F)(F)F

InChIKey

KSWYRKGFPCBMHX-UPHRSURJSA-N

InChI

InChI=1S/C4HBrF6/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-

Weigh it out

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

Work with 2-Bromo-1,1,1,4,4,4-hexafluoro-2-butene

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

1,2-Dibromo-3,3,3-trifluoro-1-propene431-22-152 % similar 2-Chloro-1,1,1,4,4,4-hexafluoro-2-butene400-44-244 % similar 2-Bromo-3,3,3-trifluoro-1-propene1514-82-532 % similar 2-Bromo-1,1,3,3,3-pentafluoro-1-propene431-49-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-(trifluoromethyl)-3,3,3-trifluoroprop-1-ene382-15-0

Elsewhere

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