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Chloro-P-Xylene
CAS: 95-72-7 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-72-7
Molecular Formula:
C8H9Cl
Molecular Mass:
140.61 g/mol
Names and Synonyms:
Chloro-P-Xylene
Benzene, 2-chloro-1,4-dimethyl-
p-Xylene, 2-chloro-
2-Chloro-1,4-dimethylbenzene
2-Chloro-p-xylene
1-Chloro-2,5-dimethylbenzene
Chloro-p-xylene
2,5-Dimethylchlorobenzene
Monochloro-p-xylene
1,4-Dimethyl-2-chlorobenzene
NSC 60148
2,5-Dimethyl-1-chlorobenzene
Identifiers:
SMILES:
Cc1ccc(C)c(Cl)c1
InChI:
InChI=1S/C8H9Cl/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
Key Properties
Boiling Point
187 °C
CAS Common Chemistry
Melting Point
1.6 °C
CAS Common Chemistry
Density
1.06 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 | 140.61 g/mol | CAS Common Chemistry |
| 140.61300000000003 g/mol | RDKit | |
| 140.039277968 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0589 g/cm3 @ Temp: 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 |
| Molar Refractivity | 40.926000000000016 | RDKit |
