Methyl 4-fluorosalicylate

C₈H₇FO₃CAS 392-04-1170.14 g/mol

Open in Covalent MOL file

Aryl halide Ester Phenol

Properties

Molecular formula: C₈H₇FO₃
Molar mass: 170.14 g/mol
Exact mass: 170.0379 Da
Melting point: 42 °C
logP: 1.32Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed28.6% of notifiers
H315 Causes skin irritation85.7% of notifiers
H318 Causes serious eye damage28.6% of notifiers
H319 Causes serious eye irritation71.4% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

392-04-1

SMILES

COC(=O)c1ccc(F)cc1O

InChIKey

WPWUDDDJTIZBGL-UHFFFAOYSA-N

InChI

InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.95 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 6.75 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.64 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 5.30 (br s, 1H), 3.91 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.3 (d, J(C,F) = 245.0 Hz), 167.1, 157.3 (d, J(C,F) = 8.0 Hz), 131.8 (d, J(C,F) = 8.0 Hz), 112.8 (d, J(C,F) = 3.2 Hz), 106.6 (d, J(C,F) = 21.0 Hz), 101.2 (d, J(C,F) = 21.0 Hz), 51.6.

[M + H]+

[M + H]+ Calcd for C8H8FO3 171.0452

[M + Na]+

[M + Na]+ Calcd for C8H7FNaO3 193.0271

[M − H]−

[M − H]− Calcd for C8H6FO3 169.0306

Elemental analysis

Anal. Calcd for C8H7FO3: C, 56.48; H, 4.15.