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Molecule
2,5-Dichloro-P-Xylene
CAS: 1124-05-6 · C8H8Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1124-05-6
- Molecular Formula
- C8H8Cl2
- Molecular Mass
- 175.06 g/mol
Identifiers
CAS Registry Number
1124-05-6
SMILES
Cc1cc(Cl)c(C)cc1Cl
InChI Key
UTGSRNVBAFCOEU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
Names and Synonyms
- 2,5-Dichloro-P-Xylene Synonym
- Benzene, 1,4-dichloro-2,5-dimethyl- Synonym
- p-Xylene, 2,5-dichloro- Synonym
- 1,4-Dichloro-2,5-dimethylbenzene Synonym
- 2,5-Dichloro-p-xylene Synonym
- 2,5-Dichloro-1,4-dimethylbenzene Synonym
- NSC 61999 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.06 g/mol | CAS Common Chemistry |
| 175.058 g/mol | RDKit | |
| 175.052 g/mol | chempirical lib | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(C(Cl)=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTGSRNVBAFCOEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 2,5-Dichloro-p-xylene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.610240000000002 | RDKit |
| 3.6102 | RDKit | |
| Molar Refractivity | 45.93600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 174.000305616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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MW = 175.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2.
