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3-Methylbenzoyl Chloride
CAS: 1711-06-4 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1711-06-4
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
3-Methylbenzoyl Chloride
Benzoyl chloride, 3-methyl-
m-Toluoyl chloride
3-Methylbenzoyl chloride
m-Methylbenzoyl chloride
m-Toluyl chloride
Toluoyl chloride
3-Toluoyl chloride
m-Toluoyl chloride
NSC 97207
m-Toluenecarbonyl chloride
m-Toluic acid chloride
Identifiers:
SMILES:
Cc1cccc(C(=O)Cl)c1
InChI:
InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
Key Properties
Boiling Point
219.5 °C
CAS Common Chemistry
Melting Point
-23 °C
CAS Common Chemistry
Density
1.17 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 | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 219.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHOYYHYBFSYOSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23 °C | CAS Common Chemistry |
| Name | 3-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 |
