Back to Search
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 Weight:
154.596 g/mol
Names and Synonyms:
4-Methylbenzoyl Chloride
p-Toluenecarbonyl chloride
4-Methylbenzenecarbonyl chloride
4-Methylbenzoic acid chloride
p-Toluic acid chloride
4-Toluoyl chloride
p-Toluyl chloride
p-Methylbenzoyl chloride
4-Methylbenzoyl chloride
p-Toluoyl chloride
Benzoyl chloride, 4-methyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.60 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database | |
| cas-boiling-point | 226 °C | Legacy Database | |
| cas-canonical-smile | O=C(Cl)C1=CC=C(C=C1)C | Legacy Database | |
| cas-density | 1.175 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NQUVCRCCRXRJCK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -3 °C | Legacy Database | |
| cas-name | 4-Methylbenzoyl chloride | Legacy Database | |
| LogP | 2.3740200000000007 | RDKit | |
| Molecular | Molecular Weight | 154.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.018542524 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 41.36250000000002 | RDKit |
