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Molecule
P-Xylene
CAS: 106-42-3 · C8H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-42-3
- Molecular Formula
- C8H10
- Molecular Mass
- 106.17 g/mol
Identifiers
CAS Registry Number
106-42-3
SMILES
Cc1ccc(C)cc1
InChI Key
URLKBWYHVLBVBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Names and Synonyms
- P-Xylene Synonym
- Benzene, 1,4-dimethyl- Synonym
- p-Xylene Synonym
- 1,4-Dimethylbenzene Synonym
- p-Xylol Synonym
- 1,4-Xylene Synonym
- p-Dimethylbenzene Synonym
- p-Methyltoluene Synonym
- 4-Methyltoluene Synonym
- p-Phenylenebis(methylene) Synonym
- NSC 72419 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 | 0.86 g/cm³ | CAS Common Chemistry |
| 0.86104 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Xylene | CAS Common Chemistry |
| Boiling Point | 138.35 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.2 °C | CAS Common Chemistry |
| Name | p-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 |
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 = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10.
