2-Chloro-N-(3-chloro-4-fluorophenyl)acetamide

C₈H₆Cl₂FNOCAS 96980-64-2222.04 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide

Properties

Molecular formula: C₈H₆Cl₂FNO
Molar mass: 222.04 g/mol
Exact mass: 220.9810 Da
logP: 2.66Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% 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 the 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

96980-64-2

SMILES

C1=CC(=C(C=C1NC(=O)CCl)Cl)F

InChIKey

DJPAQYXQRCWKEH-UHFFFAOYSA-N

InChI

InChI=1S/C8H6Cl2FNO/c9-4-8(13)12-5-1-2-7(11)6(10)3-5/h1-3H,4H2,(H,12,13)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.51 (dd, J = 1.6 Hz, J(H,F) = 5.5 Hz, 1H), 7.40 (br s, 1H), 7.39 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 5.5 Hz, 1H), 7.01 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 1H), 4.29 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.7, 159.3 (d, J(C,F) = 245.0 Hz), 134.6 (d, J(C,F) = 3.2 Hz), 121.4 (d, J(C,F) = 8.0 Hz), 120.7 (d, J(C,F) = 21.0 Hz), 119.2 (d, J(C,F) = 8.0 Hz), 115.3 (d, J(C,F) = 21.0 Hz), 47.4.

[M + H]+

[M + H]+ Calcd for C8H7Cl2FNO 221.9883

[M + Na]+

[M + Na]+ Calcd for C8H6Cl2FNNaO 243.9703

[M − H]−

[M − H]− Calcd for C8H5Cl2FNO 219.9738

Elemental analysis

Anal. Calcd for C8H6Cl2FNO: C, 43.28; H, 2.72; N, 6.31.