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

C₄H₂BrF₅CAS 68318-95-6224.96 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Vinyl halide

Properties

Molecular formula: C₄H₂BrF₅
Molar mass: 224.96 g/mol
Exact mass: 223.9260 Da
logP: 3.09Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

68318-95-6

SMILES

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

InChIKey

AAYAPGNGKQASNS-UHFFFAOYSA-N

InChI

InChI=1S/C4H2BrF5/c1-2(5)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 5.91 (d, J = 1.4 Hz, 1H), 5.66 (d, J = 1.4 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 125.5 (qt, J(C,F) = 272.0, 29.0 Hz), 120.4 (tq, J(C,F) = 29.0, 3.0 Hz), 120.0 (tq, J(C,F) = 240.0, 29.0 Hz), 119.2 (t, J(C,F) = 3.0 Hz).

[M + H]+

[M + H]+ Calcd for C4H3BrF5 224.9333

[M + Na]+

[M + Na]+ Calcd for C4H2BrF5Na 246.9152

[M − H]−

[M − H]− Calcd for C4HBrF5 222.9187

Elemental analysis

Anal. Calcd for C4H2BrF5: C, 21.36; H, 0.90.

Weigh it out

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

Names and synonyms

1 name

2-Bromo-3,3,4,4,4-pentafluorobut-1-ene

Work with 2-Bromo-3,3,4,4,4-pentafluoro-1-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

2-Bromo-3,3,3-trifluoro-1-propene1514-82-550 % similar 1-Bromo-3,3,4,4,4-pentafluorobutan-2-one92737-01-434 % similar 2,2,3,3,3-Pentafluoropropanamide354-76-733 % similar 1,1,2,3,3,4,4,5,5,6,6,7,7,7-Tetradecafluoro-1-heptene355-63-533 % similar Pentafluoropropionic anhydride356-42-333 % similar Perfluoropropionic acid422-64-033 % similar Perfluoro(2-methyl-2-pentene)1584-03-832 % similar Perfluoro(2-methyl-3-pentanone)756-13-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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