o-Cresol

C₇H₈OCAS 95-48-7108.14 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₇H₈O
Molar mass: 108.14 g/mol
Exact mass: 108.0575 Da
Density: 1.047 g/mL (at 20 °C)
Melting point: 30 °C
Boiling point: 191–192 °C
Critical temperature: 424.5 °C (697.6 K)ChemSep
Critical pressure: 50 barChemSep
Acentric factor: 0.435ChemSep
Enthalpy of formation (gas): −128.57 kJ/molChemSep
pKa: 10.287
Flash point: 81 °C (closed cup)
Water solubility: 25 g/L (25 °C)
logP: 1.70Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation

Harmonised EU classification (CLP Annex VI, index 604-004-00-9[2]), via PubChem.

Precautionary statements

P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, P501

Identifiers

CAS number

95-48-7

SMILES

Cc1ccccc1O

InChIKey

QWVGKYWNOKOFNN-UHFFFAOYSA-N

InChI

InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.06 (dd, J = 7.7, 1.6 Hz, 1H), 7.03 (td, J = 7.7, 1.6 Hz, 1H), 6.80 (td, J = 7.7, 1.6 Hz, 1H), 6.69 (dd, J = 7.7, 1.6 Hz, 1H), 5.30 (br s, 1H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.0, 130.5, 126.9, 124.9, 120.9, 115.5, 19.8.

[M + H]+

[M + H]+ Calcd for C7H9O 109.0648

[M + Na]+

[M + Na]+ Calcd for C7H8NaO 131.0467

[M − H]−

[M − H]− Calcd for C7H7O 107.0502

Elemental analysis

Anal. Calcd for C7H8O: C, 77.75; H, 7.46.