o-Toluic acid

C₈H₈O₂CAS 118-90-1136.15 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₈H₈O₂
Molar mass: 136.15 g/mol
Exact mass: 136.0524 Da
Density: 1.062 g/mL (at 115 °C)
Melting point: 103.7 °C
Boiling point: 259 °C
Critical temperature: 477.9 °C (751.0 K)ChemSep
Critical pressure: 38.6 barChemSep
Acentric factor: 0.657ChemSep
Enthalpy of formation (gas): −322.80 kJ/molChemSep
Water solubility: < 1 g/L (18.9 °C)
logP: 1.69Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed11.4% of notifiers
H315 Causes skin irritation74.1% of notifiers
H319 Causes serious eye irritation74.7% of notifiers
H335 May cause respiratory irritation73.4% of notifiers

Aggregated from 158 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

118-90-1

SMILES

Cc1ccccc1C(=O)O

InChIKey

ZWLPBLYKEWSWPD-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.10 (dd, J = 7.7, 1.6 Hz, 1H), 7.52 (td, J = 7.7, 1.6 Hz, 1H), 7.36 (dd, J = 7.7, 1.6 Hz, 1H), 7.33 (td, J = 7.7, 1.6 Hz, 1H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 139.3, 133.5, 131.2, 129.9, 129.0, 125.4, 19.8.

[M + H]+

[M + H]+ Calcd for C8H9O2 137.0597

[M + Na]+

[M + Na]+ Calcd for C8H8NaO2 159.0417

[M − H]−

[M − H]− Calcd for C8H7O2 135.0452

Elemental analysis

Anal. Calcd for C8H8O2: C, 70.58; H, 5.92.