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Molecule
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
Identifiers
CAS Registry Number
874-60-2
SMILES
Cc1ccc(C(=O)Cl)cc1
InChI Key
NQUVCRCCRXRJCK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
Names and Synonyms
- 4-Methylbenzoyl Chloride Systematic Name
- Benzoyl chloride, 4-methyl- Synonym
- p-Toluoyl chloride Synonym
- 4-Methylbenzoyl chloride Synonym
- p-Methylbenzoyl chloride Synonym
- p-Toluyl chloride Synonym
- 4-Toluoyl chloride Synonym
- p-Toluic acid chloride Synonym
- 4-Methylbenzoic acid chloride Synonym
- 4-Methylbenzenecarbonyl chloride Synonym
- p-Toluenecarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.593 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.175 g/cm3 @ 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 |
| 2.374 | RDKit | |
| Molar Refractivity | 41.36250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.60 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
