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4-Methylbenzoyl Chloride
CAS: 874-60-2 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-60-2
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
4-Methylbenzoyl Chloride
Benzoyl chloride, 4-methyl-
p-Toluoyl chloride
4-Methylbenzoyl chloride
p-Methylbenzoyl chloride
p-Toluyl chloride
4-Toluoyl chloride
p-Toluic acid chloride
4-Methylbenzoic acid chloride
4-Methylbenzenecarbonyl chloride
p-Toluenecarbonyl chloride
Identifiers:
SMILES:
Cc1ccc(C(=O)Cl)cc1
InChI:
InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
Key Properties
Boiling Point
226 °C
CAS Common Chemistry
Melting Point
-3 °C
CAS Common Chemistry
Density
1.18 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 | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.018542524 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.175 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQUVCRCCRXRJCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | 4-Methylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3740200000000007 | RDKit |
| Molar Refractivity | 41.36250000000002 | RDKit |
