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Molecule
Chloro-P-Xylene
CAS: 95-72-7 · C8H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-72-7
- Molecular Formula
- C8H9Cl
- Molecular Mass
- 140.61 g/mol
Identifiers
CAS Registry Number
95-72-7
SMILES
Cc1ccc(C)c(Cl)c1
InChI Key
KZNRNQGTVRTDPN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
Names and Synonyms
- Chloro-P-Xylene Synonym
- Benzene, 2-chloro-1,4-dimethyl- Synonym
- p-Xylene, 2-chloro- Synonym
- 2-Chloro-1,4-dimethylbenzene Synonym
- 2-Chloro-p-xylene Synonym
- 1-Chloro-2,5-dimethylbenzene Synonym
- Chloro-p-xylene Synonym
- 2,5-Dimethylchlorobenzene Synonym
- Monochloro-p-xylene Synonym
- 1,4-Dimethyl-2-chlorobenzene Synonym
- NSC 60148 Synonym
- 2,5-Dimethyl-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.61 g/mol | CAS Common Chemistry |
| 140.61300000000003 g/mol | RDKit | |
| 140.613 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0589 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZNRNQGTVRTDPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1.6 °C | CAS Common Chemistry |
| Name | Chloro-p-xylene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.9568400000000015 | RDKit |
| 2.9568 | RDKit | |
| Molar Refractivity | 40.926000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.039277968 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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MW = 140.61 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl.
