3-Chloro-2,4,5,6-tetrafluoropyridine

C₅ClF₄NCAS 1735-84-8185.51 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₅ClF₄N
Molar mass: 185.51 g/mol
Exact mass: 184.9655 Da
logP: 2.29Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed10.6% of notifiers
H312 Harmful in contact with skin10.6% of notifiers
H314 Causes severe skin burns and eye damage10.6% of notifiers
H315 Causes skin irritation89.4% of notifiers
H319 Causes serious eye irritation89.4% of notifiers
H332 Harmful if inhaled10.6% of notifiers
H335 May cause respiratory irritation87.2% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

1735-84-8

SMILES

C1(=C(C(=NC(=C1Cl)F)F)F)F

InChIKey

UXUZMYHSICIOQT-UHFFFAOYSA-N

InChI

InChI=1S/C5ClF4N/c6-1-2(7)3(8)5(10)11-4(1)9

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 182.5 (dtd, J(C,F) = 245.0, 8.0, 3.2 Hz), 170.5 (ddt, J(C,F) = 245.0, 21.0, 8.0 Hz), 158.8 (ddt, J(C,F) = 245.0, 21.0, 8.0 Hz), 126.8 (dtd, J(C,F) = 245.0, 21.0, 3.2 Hz), 98.0 (tdd, J(C,F) = 21.0, 8.0, 3.2 Hz).

[M + H]+

[M + H]+ Calcd for C5HClF4N 185.9728

[M + Na]+

[M + Na]+ Calcd for C5ClF4NNa 207.9548

Elemental analysis

Anal. Calcd for C5ClF4N: C, 32.37; N, 7.55.