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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 Weight:
106.16799999999999 g/mol
Names and Synonyms:
P-Xylene
Benzene, 1,4-dimethyl-
p-Xylene
1,4-Dimethylbenzene
p-Xylol
1,4-Xylene
p-Dimethylbenzene
p-Methyltoluene
4-Methyltoluene
p-Phenylenebis(methylene)
NSC 72419
Identifiers:
SMILES:
Cc1ccc(C)cc1
InChI:
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 106.17 g/mol | Legacy Database |
density | 0.86 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/P-Xylene None | Legacy Database |
cas-boiling-point | 138.35 °C None | Legacy Database |
cas-canonical-smile | C=1C=C(C=CC1C)C None | Legacy Database |
cas-density | 0.86104 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 13.2 °C None | Legacy Database |
cas-name | p-Xylene None | Legacy Database |
wikipedia-name | p-Xylene None | Legacy Database |
LogP | 2.30344 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 106.16799999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 106.07825032 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.916 | RDKit |