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2-Chlorotoluene
CAS: 95-49-8 | C7H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-49-8
Molecular Formula:
C7H7Cl
Molecular Mass:
126.59 g/mol
Names and Synonyms:
2-Chlorotoluene
Benzene, 1-chloro-2-methyl-
Toluene, o-chloro-
1-Chloro-2-methylbenzene
2-Chloro-1-methylbenzene
o-Chlorotoluene
2-Chlorotoluene
1-Methyl-2-chlorobenzene
o-Tolyl chloride
2-Methylchlorobenzene
o-Methylchlorobenzene
2-Methylphenyl chloride
NSC 8766
2-Tolyl chloride
2-Methyl-1-chlorobenzene
Identifiers:
SMILES:
Cc1ccccc1Cl
InChI:
InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Key Properties
Boiling Point
158.97 °C
CAS Common Chemistry
Melting Point
-35.59 °C
CAS Common Chemistry
Density
1.08 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 | 126.59 g/mol | CAS Common Chemistry |
| 126.586 g/mol | RDKit | |
| 126.023627904 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0826 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 158.97 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBSQPLPBRSHTTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35.59 °C | CAS Common Chemistry |
| Name | 2-Chlorotoluene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.6484200000000007 | RDKit |
| Molar Refractivity | 36.189 | RDKit |
