2,6-Xylenol
Properties
- Molecular formula
- C8H10O
- Molar mass
- 122.17 g/mol
- Exact mass
- 122.0732 Da
- Density
- 1.13 g/mL
- Melting point
- 45.7 °C
- Boiling point
- 201 °C
- pKa
- 10.59 (25 °C)
- Flash point
- 73 °C (closed cup)
- Water solubility
- < 1 g/L (20 °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
- 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[5]), 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
576-26-1SMILES
Cc1cccc(C)c1OInChIKey
NXXYKOUNUYWIHA-UHFFFAOYSA-NInChI
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Phenol, 2,6-dimethyl-
- 2,6-Dimethylphenol
- 1-Hydroxy-2,6-dimethylbenzene
- NSC 2123
- D 104339
Work with 2,6-Xylenol
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
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
3-Methylcatechol488-17-571 % similar
2-Bromo-6-methylphenol13319-71-668 % similar
2-Chloro-6-methylphenol87-64-968 % similar
2-Amino-6-methylphenol17672-22-965 % similar
2-tert-Butyl-6-methylphenol2219-82-160 % similar
3-Methylsalicylaldehyde824-42-058 % similar
2,3,6-Trimethylphenol2416-94-655 % similar
3-Methylsalicylic acid83-40-954 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.