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2-Methylbenzoyl Chloride
CAS: 933-88-0 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
933-88-0
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
2-Methylbenzoyl Chloride
Benzoyl chloride, 2-methyl-
o-Toluoyl chloride
2-Methylbenzoyl chloride
o-Methylbenzoyl chloride
2-Toluoyl chloride
o-Toluic acid chloride
2-Methylbenzoic acid chloride
Identifiers:
SMILES:
Cc1ccccc1C(=O)Cl
InChI:
InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
Key Properties
Boiling Point
213.5 °C
CAS Common Chemistry
Melting Point
159.5-160.9 °C @ Solvent: Ligroine, Dichloromethane
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 | |
| 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 |
| Molar Refractivity | 41.36250000000002 | RDKit |
