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3-Chlorotoluene
CAS: 108-41-8 | C7H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-41-8
Molecular Formula:
C7H7Cl
Molecular Weight:
126.586 g/mol
Names and Synonyms:
3-Chlorotoluene
Toluene, m-chloro-
3-Methylphenyl chloride
NSC 8767
m-Methylchlorobenzene
m-Chlorotoluene
3-Methylchlorobenzene
1-Methyl-3-chlorobenzene
3-Chlorotoluene
m-Tolyl chloride
3-Chloro-1-methylbenzene
1-Chloro-3-methylbenzene
Benzene, 1-chloro-3-methyl-
Identifiers:
SMILES:
Cc1cccc(Cl)c1
InChI:
InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.59 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 161.8 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=CC(=C1)C None | Legacy Database |
| cas-density | 1.07215 g/cm3 @ Temp: 20.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OSOUNOBYRMOXQQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -47.8 °C None | Legacy Database |
| cas-name | 3-Chlorotoluene None | Legacy Database |
| LogP | 2.6484200000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.586 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.189 | RDKit |
