2'-Chloro-4'-fluoroacetanilide

C₈H₇ClFNOCAS 399-35-9187.60 g/mol

Open in Covalent MOL file

Amide Aryl halide

Properties

Molecular formula: C₈H₇ClFNO
Molar mass: 187.60 g/mol
Exact mass: 187.0200 Da
Melting point: 114–115.5 °C
logP: 2.44Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 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

399-35-9

SMILES

CC(=O)NC1=C(C=C(C=C1)F)Cl

InChIKey

ZULZFLOGABTQFR-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.46 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.40 (br s, 1H), 7.06 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.94 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 2.02 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.1, 160.1 (d, J(C,F) = 245.0 Hz), 133.8 (d, J(C,F) = 3.2 Hz), 127.6 (d, J(C,F) = 8.0 Hz), 122.2 (d, J(C,F) = 8.0 Hz), 114.5 (d, J(C,F) = 21.0 Hz), 112.3 (d, J(C,F) = 21.0 Hz), 19.7.

[M + H]+

[M + H]+ Calcd for C8H8ClFNO 188.0273

[M + Na]+

[M + Na]+ Calcd for C8H7ClFNNaO 210.0092

[M − H]−

[M − H]− Calcd for C8H6ClFNO 186.0127

Elemental analysis

Anal. Calcd for C8H7ClFNO: C, 51.22; H, 3.76; N, 7.47.