4-Fluoro-2-(trifluoromethyl)phenylacetonitrile

C₉H₅F₄NCAS 80141-94-2203.14 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₉H₅F₄N
Molar mass: 203.14 g/mol
Exact mass: 203.0358 Da
logP: 2.91Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers

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

Precautionary statements

P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, P501

Identifiers

CAS number

80141-94-2

SMILES

N#CCc1ccc(F)cc1C(F)(F)F

InChIKey

YTIAVOXEDRIPNR-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.48 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.40 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.28 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 3.72 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.8 (d, J(C,F) = 245.0 Hz), 132.8 (qd, J(C,F) = 32.5, 8.0 Hz), 130.6 (d, J(C,F) = 8.0 Hz), 125.7 (quint, J(C,F) = 3.6 Hz), 124.3 (q, J(C,F) = 272.0 Hz), 119.9, 117.7 (d, J(C,F) = 21.0 Hz), 111.2 (dq, J(C,F) = 21.0, 3.8 Hz), 22.9.

[M + H]+

[M + H]+ Calcd for C9H6F4N 204.0431

[M + Na]+

[M + Na]+ Calcd for C9H5F4NNa 226.0250

[M − H]−

[M − H]− Calcd for C9H4F4N 202.0285

Elemental analysis

Anal. Calcd for C9H5F4N: C, 53.21; H, 2.48; N, 6.90.