Bis(perfluorisopropyl) ketone

C₇F₁₄OCAS 813-44-5366.05 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₇F₁₄O
Molar mass: 366.05 g/mol
Exact mass: 365.9726 Da
Boiling point: 71–72 °C
logP: 4.22Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed71.4% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

813-44-5

SMILES

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

InChIKey

GRVMOMUDALILLH-UHFFFAOYSA-N

InChI

InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21

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 193.5 (m, J(C,F) = 20.0, 3.0 Hz), 125.5 (qdq, J(C,F) = 272.0, 20.0, 3.0 Hz), 106.3 (m, J(C,F) = 168.0, 29.0, 5.0 Hz).

[M + H]+

[M + H]+ Calcd for C7HF14O 366.9798

[M + Na]+

[M + Na]+ Calcd for C7F14NaO 388.9618

Elemental analysis

Anal. Calcd for C7F14O: C, 22.97.