2-(2-Chloro-6-fluorobenzyl)-4,5-dichloropyridazin-3(2H)-one

C₁₁H₆Cl₃FN₂OCAS 175135-45-2307.53 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₁₁H₆Cl₃FN₂O
Molar mass: 307.53 g/mol
Exact mass: 305.9530 Da
logP: 3.39Crippen estimate
Polar surface area: 34.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

175135-45-2

SMILES

C1=CC(=C(C(=C1)Cl)CN2C(=O)C(=C(C=N2)Cl)Cl)F

InChIKey

HBPHPFABRZLERP-UHFFFAOYSA-N

InChI

InChI=1S/C11H6Cl3FN2O/c12-7-2-1-3-9(15)6(7)5-17-11(18)10(14)8(13)4-16-17/h1-4H,5H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.34 (td, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.20 (s, 1H), 7.19 (dd, J = 7.7, 1.6 Hz, 1H), 7.01 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 4.37 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 164.3, 163.1 (d, J(C,F) = 245.0 Hz), 140.0, 134.3 (d, J(C,F) = 8.0 Hz), 131.7, 129.1 (d, J(C,F) = 21.0 Hz), 128.5 (d, J(C,F) = 8.0 Hz), 124.1 (d, J(C,F) = 3.2 Hz), 112.6, 112.1 (d, J(C,F) = 21.0 Hz), 44.8 (d, J(C,F) = 5.0 Hz).

[M + H]+

[M + H]+ Calcd for C11H7Cl3FN2O 306.9603

[M + Na]+

[M + Na]+ Calcd for C11H6Cl3FN2NaO 328.9422

[M − H]−

[M − H]− Calcd for C11H5Cl3FN2O 304.9457

Elemental analysis

Anal. Calcd for C11H6Cl3FN2O: C, 42.96; H, 1.97; N, 9.11.