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1-Chloro-2,3-Dimethylbenzene
CAS: 608-23-1 | C8H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-23-1
Molecular Formula:
C8H9Cl
Molecular Mass:
140.61 g/mol
Names and Synonyms:
1-Chloro-2,3-Dimethylbenzene
Benzene, 1-chloro-2,3-dimethyl-
o-Xylene, 3-chloro-
1-Chloro-2,3-dimethylbenzene
3-Chloro-o-xylene
3-Chloro-1,2-dimethylbenzene
2,3-Dimethylchlorobenzene
1,2-Dimethyl-3-chlorobenzene
2,3-Dimethyl-1-chlorobenzene
Identifiers:
SMILES:
Cc1cccc(Cl)c1C
InChI:
InChI=1S/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
Key Properties
Boiling Point
187-190 °C
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 |
| 140.613 g/mol | RDKit | |
| 140.039277968 g/mol | RDKit | |
| Boiling Point | 187-190 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVLHGZIXTRYOKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2,3-dimethylbenzene | 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 |
