1-Bromo-3,3,4,4,4-pentafluorobutan-2-one

C₄H₂BrF₅OCAS 92737-01-4240.96 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₄H₂BrF₅O
Molar mass: 240.96 g/mol
Exact mass: 239.9209 Da
logP: 2.15Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

92737-01-4

SMILES

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

InChIKey

HHGIRNBWKHUFNA-UHFFFAOYSA-N

InChI

InChI=1S/C4H2BrF5O/c5-1-2(11)3(6,7)4(8,9)10/h1H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.34 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 183.1 (tq, J(C,F) = 42.0, 3.0 Hz), 125.5 (qt, J(C,F) = 272.0, 29.0 Hz), 120.0 (tq, J(C,F) = 240.0, 29.0 Hz), 43.2 (t, J(C,F) = 3.0 Hz).

[M + H]+

[M + H]+ Calcd for C4H3BrF5O 240.9282

[M + Na]+

[M + Na]+ Calcd for C4H2BrF5NaO 262.9101

[M − H]−

[M − H]− Calcd for C4HBrF5O 238.9136

Elemental analysis

Anal. Calcd for C4H2BrF5O: C, 19.94; H, 0.84.

Weigh it out

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

Names and synonyms

1 name

1-Bromo-3,3,4,4,4-pentafluoro-2-butanone

Work with 1-Bromo-3,3,4,4,4-pentafluorobutan-2-one

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

3-Bromo-1,1,1-trifluoro-2-propanone431-35-656 % similar Bromopinacolone5469-26-146 % similar Ethyl 4,4,5,5,5-Pentafluoro-3-oxovalerate663-35-443 % similar 1,1,1,5,5,6,6,7,7,7-Decafluoro-2,4-heptanedione20583-66-839 % similar 2,2,3,3,3-Pentafluoropropanamide354-76-739 % similar Pentafluoropropionic anhydride356-42-339 % similar Perfluoropropionic acid422-64-039 % similar Adamantyl bromomethyl ketone5122-82-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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