alpha-Methyl-3-(trifluoromethyl)benzyl alcohol

C₉H₉F₃OCAS 454-91-1190.17 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide

Properties

Molecular formula: C₉H₉F₃O
Molar mass: 190.17 g/mol
Exact mass: 190.0605 Da
logP: 2.76Crippen estimate
Polar surface area: 20.2 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 irritation100% of notifiers

Aggregated from the 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

454-91-1

SMILES

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

InChIKey

YNVXCOKNHXMBQC-UHFFFAOYSA-N

InChI

InChI=1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.61 (m, J = 1.6 Hz, 1H), 7.61 (m, J = 7.7, 1.6 Hz, 1H), 7.49 (m, J = 7.7, 1.6 Hz, 1H), 7.43 (m, J = 7.7 Hz, 1H), 5.09 (q, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.57 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 141.2, 131.1 (q, J(C,F) = 32.5 Hz), 130.3, 128.9, 124.4 (q, J(C,F) = 3.8 Hz), 124.3 (q, J(C,F) = 272.0 Hz), 123.8 (q, J(C,F) = 3.8 Hz), 74.6, 25.1.

[M + H]+

[M + H]+ Calcd for C9H10F3O 191.0678

[M + Na]+

[M + Na]+ Calcd for C9H9F3NaO 213.0498

[M − H]−

[M − H]− Calcd for C9H8F3O 189.0533

Elemental analysis

Anal. Calcd for C9H9F3O: C, 56.84; H, 4.77.