2-Chloro-2',5'-difluoroacetophenone

C₈H₅ClF₂OCAS 60468-36-2190.57 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ketone

Properties

Molecular formula: C₈H₅ClF₂O
Molar mass: 190.57 g/mol
Exact mass: 189.9997 Da
Melting point: 49–50 °C
logP: 2.39Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% 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

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, P501

Identifiers

CAS number

60468-36-2

SMILES

O=C(CCl)c1cc(F)ccc1F

InChIKey

HJWDDTDVBUFTCP-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClF2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.72 (ddd, J = 1.6 Hz, J(H,F) = 8.8, 5.5 Hz, 1H), 7.31 (m, J = 7.7, 1.6 Hz, J(H,F) = 8.8, 5.5 Hz, 1H), 7.24 (m, J = 7.7 Hz, J(H,F) = 8.8, 5.5 Hz, 1H), 4.90 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 191.7 (d, J(C,F) = 5.0 Hz), 159.1 (dd, J(C,F) = 245.0, 3.2 Hz), 158.8 (dd, J(C,F) = 245.0, 3.2 Hz), 123.6 (dd, J(C,F) = 21.0, 8.0 Hz), 119.6 (dd, J(C,F) = 21.0, 8.0 Hz), 115.1 (dd, J(C,F) = 21.0, 8.0 Hz), 114.8 (dd, J(C,F) = 21.0, 8.0 Hz), 57.1.

[M + H]+

[M + H]+ Calcd for C8H6ClF2O 191.0070

[M + Na]+

[M + Na]+ Calcd for C8H5ClF2NaO 212.9889

[M − H]−

[M − H]− Calcd for C8H4ClF2O 188.9924

Elemental analysis

Anal. Calcd for C8H5ClF2O: C, 50.42; H, 2.64.