2,4-Dimethylphenol

C₈H₁₀OCAS 105-67-9122.17 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₈H₁₀O
Molar mass: 122.17 g/mol
Exact mass: 122.0732 Da
Density: 0.965 g/mL (at 20 °C)
Melting point: 24.54 °C
Boiling point: 211.5 °C (at 766 Torr)
Critical temperature: 434.4 °C (707.5 K)ChemSep
Critical pressure: 43.57 barChemSep
Acentric factor: 0.514ChemSep
Enthalpy of formation (gas): −162.88 kJ/molChemSep
pKa: 10.6 (25 °C)
Flash point: 112 °C (closed cup)
Water solubility: 7.9 g/L (25 °C)
logP: 2.01Crippen 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
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 604-006-00-X[3]), via PubChem.

Precautionary statements

P260, P262, P264, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P391, P405, P501

Identifiers

CAS number

105-67-9

SMILES

Cc1ccc(O)c(C)c1

InChIKey

KUFFULVDNCHOFZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.88 (d, J = 1.6 Hz, 1H), 6.85 (dd, J = 7.7, 1.6 Hz, 1H), 6.58 (d, J = 7.7 Hz, 1H), 5.30 (br s, 1H), 2.35 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 153.1, 131.2, 130.2, 127.6, 124.8, 115.4, 19.8, 19.8.

[M + H]+

[M + H]+ Calcd for C8H11O 123.0804

[M + Na]+

[M + Na]+ Calcd for C8H10NaO 145.0624

[M − H]−

[M − H]− Calcd for C8H9O 121.0659

Elemental analysis

Anal. Calcd for C8H10O: C, 78.65; H, 8.25.