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Molecule
O-Xylene
CAS: 95-47-6 · C8H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-47-6
- Molecular Formula
- C8H10
- Molecular Mass
- 106.17 g/mol
Identifiers
CAS Registry Number
95-47-6
SMILES
Cc1ccccc1C
InChI Key
CTQNGGLPUBDAKN-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Names and Synonyms
- O-Xylene Synonym
- Benzene, 1,2-dimethyl- Synonym
- o-Xylene Synonym
- 1,2-Dimethylbenzene Synonym
- Orthoxylene Synonym
- o-Dimethylbenzene Synonym
- o-Xylol Synonym
- 1,2-Xylene Synonym
- o-Methyltoluene Synonym
- ortho-Xylene Synonym
- 2-Methyltoluene Synonym
- NSC 60920 Synonym
- 3,4-Dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.17 g/mol | CAS Common Chemistry |
| 106.16799999999999 g/mol | RDKit | |
| 106.168 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8801 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Xylene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | o-Xylene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.30344 | RDKit |
| 2.3034 | RDKit | |
| Molar Refractivity | 35.916 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 106.07825032 g/mol | RDKit |
| Boiling Point | 144.4 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 106.17 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10.
