Methoxyphenyl(trifluoromethyl)acetonitrile

C₁₀H₈F₃NOCAS 80866-87-1215.18 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₁₀H₈F₃NO
Molar mass: 215.18 g/mol
Exact mass: 215.0558 Da
logP: 2.61Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H311 Toxic in contact with skin10.6% of notifiers
H312 Harmful in contact with skin87.2% of notifiers
H315 Causes skin irritation12.8% of notifiers
H319 Causes serious eye irritation12.8% of notifiers
H332 Harmful if inhaled95.7% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

80866-87-1

SMILES

COC(C#N)(c1ccccc1)C(F)(F)F

InChIKey

UBOJBAYKXZRZHI-UHFFFAOYSA-N

InChI

InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 3.30 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8 (q, J(C,F) = 3.8 Hz), 128.5, 127.5, 126.9, 125.5 (q, J(C,F) = 272.0 Hz), 115.4 (q, J(C,F) = 3.0 Hz), 85.0 (q, J(C,F) = 29.0 Hz), 53.6.

[M + H]+

[M + H]+ Calcd for C10H9F3NO 216.0631

[M + Na]+

[M + Na]+ Calcd for C10H8F3NNaO 238.0450

[M − H]−

[M − H]− Calcd for C10H7F3NO 214.0485

Elemental analysis

Anal. Calcd for C10H8F3NO: C, 55.82; H, 3.75; N, 6.51.