Bromodifluoroacetyl bromide

C₂Br₂F₂OCAS 1796-12-9237.83 g/mol

Open in Covalent MOL file

Acyl halide Alkyl halide

Properties

Molecular formula: C₂Br₂F₂O
Molar mass: 237.83 g/mol
Exact mass: 235.8284 Da
logP: 1.90Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, P501

Identifiers

CAS number

1796-12-9

SMILES

C(=O)(C(F)(F)Br)Br

InChIKey

FRTUTWXODRBCOL-UHFFFAOYSA-N

InChI

InChI=1S/C2Br2F2O/c3-1(7)2(4,5)6

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ .

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.4 (t, J(C,F) = 42.0 Hz), 120.0 (t, J(C,F) = 240.0 Hz).

[M + H]+

[M + H]+ Calcd for C2HBr2F2O 236.8357

[M + Na]+

[M + Na]+ Calcd for C2Br2F2NaO 258.8176

Elemental analysis

Anal. Calcd for C2Br2F2O: C, 10.10.

Weigh it out

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

Work with Bromodifluoroacetyl bromide

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

Bromo(difluoro)acetyl fluoride38126-07-748 % similar Bromodifluoroacetamide2169-67-746 % similar 2-Bromo-2,2-difluoroacetic acid354-08-546 % similar Bromodifluoroacetyl chloride3832-48-246 % similar Bromopentafluoroacetone815-23-646 % similar 2-Bromoisobutyryl bromide20769-85-143 % similar 2,3-Dibromo-1,1,3,3-tetrafluoropropene666-40-040 % similar Ethyl bromodifluoroacetate667-27-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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