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O-Xylene
CAS: 95-47-6 | C8H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-47-6
Molecular Formula:
C8H10
Molecular Mass:
106.17 g/mol
Names and Synonyms:
O-Xylene
Benzene, 1,2-dimethyl-
o-Xylene
1,2-Dimethylbenzene
Orthoxylene
o-Dimethylbenzene
o-Xylol
1,2-Xylene
o-Methyltoluene
ortho-Xylene
2-Methyltoluene
NSC 60920
3,4-Dimethylbenzene
Identifiers:
SMILES:
Cc1ccccc1C
InChI:
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Key Properties
Boiling Point
144.4 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.17 g/mol | CAS Common Chemistry |
| 106.16799999999999 g/mol | RDKit | |
| 106.07825032 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8801 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Xylene | CAS Common Chemistry |
| Boiling Point | 144.4 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 35.916 | RDKit |
