4'-(Trifluoromethyl)-4-biphenylcarbaldehyde

C₁₄H₉F₃OCAS 90035-34-0250.22 g/mol

Open in Covalent MOL file

Aldehyde Alkyl halide

Properties

Molecular formula: C₁₄H₉F₃O
Molar mass: 250.22 g/mol
Exact mass: 250.0605 Da
logP: 4.18Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

90035-34-0

SMILES

O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1

InChIKey

HIMSXOOFWOOYFK-UHFFFAOYSA-N

InChI

InChI=1S/C14H9F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-9H

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 8.12 (d, J = 7.7 Hz, 2H), 7.95 (d, J = 7.7 Hz, 2H), 7.88 (m, J = 7.7 Hz, 2H), 7.87 (m, J = 7.7 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 147.2, 144.8, 135.6, 130.1, 130.0 (q, J(C,F) = 32.5 Hz), 127.8, 127.7, 125.8 (q, J(C,F) = 3.8 Hz), 124.3 (q, J(C,F) = 272.0 Hz).

[M + H]+

[M + H]+ Calcd for C14H10F3O 251.0678

[M + Na]+

[M + Na]+ Calcd for C14H9F3NaO 273.0498

[M − H]−

[M − H]− Calcd for C14H8F3O 249.0533

Elemental analysis

Anal. Calcd for C14H9F3O: C, 67.20; H, 3.63.