3,5-Dimethylphenol
Properties
- Molecular formula
- C8H10O
- Molar mass
- 122.17 g/mol
- Exact mass
- 122.0732 Da
- Density
- 0.968 g/mL (at 20 °C)
- Melting point
- 64 °C
- Boiling point
- 219.5 °C
- Critical temperature
- 442.4 °C (715.5 K)ChemSep
- Critical pressure
- 36 barChemSep
- Acentric factor
- 0.485ChemSep
- Enthalpy of formation (gas)
- −161.54 kJ/molChemSep
- pKa
- 10.19 (25 °C)
- Flash point
- 80 °C (closed cup)
- Water solubility
- 5 g/L (25 °C)
- logP
- 2.01Crippen estimate
- Polar surface area
- 20.2 Ų
- 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 604-037-00-9), 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
108-68-9SMILES
Cc1cc(C)cc(O)c1InChIKey
TUAMRELNJMMDMT-UHFFFAOYSA-NInChI
InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.55 (t, J = 1.6 Hz, 1H), 6.41 (d, J = 1.6 Hz, 2H), 5.30 (br s, 1H), 2.35 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 155.1, 139.0, 122.4, 113.4, 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 121.0659Elemental analysis
Anal. Calcd for C8H10O: C, 78.65; H, 8.25.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Phenol, 3,5-dimethyl-
- 3,5-Xylenol
- 1-Hydroxy-3,5-dimethylbenzene
- 1,3,5-Xylenol
- NSC 9268
Work with 3,5-Dimethylphenol
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Orcinol504-15-488 % similar
Orcinol monohydrate6153-39-574 % similar
3-Fluoro-5-methylphenol216976-31-767 % similar
Mesitylene108-67-860 % similar
3-Methoxy-5-methylphenol3209-13-058 % similar
3-Isopropyl-5-methylphenol3228-03-358 % similar
m-Cresol108-39-455 % similar
3-Hydroxy-5-methylpyridine42732-49-052 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.