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4-Chlorotoluene
CAS: 106-43-4 | C7H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-43-4
Molecular Formula:
C7H7Cl
Molecular Mass:
126.59 g/mol
Names and Synonyms:
4-Chlorotoluene
Benzene, 1-chloro-4-methyl-
para-Chlorotoluene
p-Chloromethylbenzene
p-Methylchlorobenzene
1-Methyl-4-chlorobenzene
4-Methylphenyl chloride
4-Tolyl chloride
4-Methylchlorobenzene
NSC 404114
4-Methyl-1-chlorobenzene
Toluene, p-chloro-
1-Chloro-4-methylbenzene
4-Chloro-1-methylbenzene
p-Chlorotoluene
p-Tolyl chloride
4-Chlorotoluene
Identifiers:
SMILES:
Cc1ccc(Cl)cc1
InChI:
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Key Properties
Boiling Point
162.4 °C
CAS Common Chemistry
Melting Point
7.5 °C
CAS Common Chemistry
Density
1.07 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 | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0697 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 162.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPDACUSDTOMAMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.5 °C | CAS Common Chemistry |
| Name | 4-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 | 36.18900000000001 | RDKit |
