o-Xylene

C8H10CAS 95-47-6106.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C8H10
Molar mass
106.17 g/mol
Exact mass
106.0783 Da
Density
0.8801 g/mL (at 20 °C)
Melting point
−25 °C
Boiling point
144.4 °C
Critical temperature
357.1 °C (630.3 K)ChemSep
Critical pressure
37.32 barChemSep
Acentric factor
0.312ChemSep
Enthalpy of formation (gas)
19.08 kJ/molChemSep
Water solubility
180 mg/L (25 °C)
logP
2.30Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 601-022-00-9[1]), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P317, P321, P332+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number
95-47-6
SMILES
Cc1ccccc1C
InChIKey
CTQNGGLPUBDAKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.07 (m, J = 7.7, 1.6 Hz, 2H), 7.04 (m, J = 7.7, 1.6 Hz, 2H), 2.35 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 138.4, 129.0, 125.4, 19.8.
[M + H]+
[M + H]+ Calcd for C8H11 107.0855
[M + Na]+
[M + Na]+ Calcd for C8H10Na 129.0675
[M − H]−
[M − H]− Calcd for C8H9 105.0710
Elemental analysis
Anal. Calcd for C8H10: C, 90.51; H, 9.49.

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Names and synonyms

11 names
  • Benzene, 1,2-dimethyl-
  • 1,2-Dimethylbenzene
  • Orthoxylene
  • o-Dimethylbenzene
  • o-Xylol
  • 1,2-Xylene
  • o-Methyltoluene
  • ortho-Xylene
  • 2-Methyltoluene
  • NSC 60920
  • 3,4-Dimethylbenzene

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 95-47-6. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with o-Xylene

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

2-Iodotoluene615-37-259 % similar 2-Bromotoluene95-46-559 % similar 1,2,3-Trimethylbenzene526-73-856 % similar 1,4-Dimethylnaphthalene571-58-456 % similar 1,5-Dimethylnaphthalene571-61-956 % similar 2-Methylbenzenethiol137-06-456 % similar Tris(o-tolyl)phosphine6163-58-256 % similar o-Cresol95-48-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethylbenzene100-41-4 p-Xylene106-42-3 m-Xylene108-38-3 1,3,5-Cyclooctatriene1871-52-9 6,6-Dimethylfulvene2175-91-9 3,6-Di(methyl-d3)benzene-1,2,4,5-d441051-88-1 1,7-Octadiyne871-84-1

Elsewhere

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