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1-(1-Chloroethyl)-2,3-Dimethylbenzene
CAS: 60907-88-2 | C10H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60907-88-2
Molecular Formula:
C10H13Cl
Molecular Mass:
168.67 g/mol
Names and Synonyms:
1-(1-Chloroethyl)-2,3-Dimethylbenzene
Benzene, 1-(1-chloroethyl)-2,3-dimethyl-
1-(1-Chloroethyl)-2,3-dimethylbenzene
1-(2,3-Dimethylphenyl)ethyl chloride
α,2,3-Trimethylbenzyl chloride
Identifiers:
SMILES:
Cc1cccc(C(C)Cl)c1C
InChI:
InChI=1S/C10H13Cl/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6,9H,1-3H3
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 | 168.67 g/mol | CAS Common Chemistry |
| 168.66699999999997 g/mol | RDKit | |
| 168.070578096 g/mol | RDKit | |
| Canonical SMILES | ClC(C=1C=CC=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6,9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCZFALDMBXRELM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Chloroethyl)-2,3-dimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.603240000000002 | RDKit |
| Molar Refractivity | 50.184000000000026 | RDKit |
