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Molecule
2-Methylbenzoyl Chloride
CAS: 933-88-0 · C8H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 933-88-0
- Molecular Formula
- C8H7ClO
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
933-88-0
SMILES
Cc1ccccc1C(=O)Cl
InChI Key
GPZXFICWCMCQPF-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
Names and Synonyms
- 2-Methylbenzoyl Chloride Synonym
- Benzoyl chloride, 2-methyl- Synonym
- o-Toluoyl chloride Synonym
- 2-Methylbenzoyl chloride Synonym
- o-Methylbenzoyl chloride Synonym
- 2-Toluoyl chloride Synonym
- o-Toluic acid chloride Synonym
- 2-Methylbenzoic acid 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 | |
| Boiling Point | 213.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPZXFICWCMCQPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159.5-160.9 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | 2-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
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
