Back to Search
Molecule
3-(Chloromethyl)Benzoyl Chloride
CAS: 63024-77-1 · C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63024-77-1
- Molecular Formula
- C8H6Cl2O
- Molecular Mass
- 189.04 g/mol
Identifiers
CAS Registry Number
63024-77-1
SMILES
O=C(Cl)c1cccc(CCl)c1
InChI Key
YCAIYRWHKSJKEB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2
Names and Synonyms
- 3-(Chloromethyl)Benzoyl Chloride Systematic Name
- Benzoyl chloride, 3-(chloromethyl)- Synonym
- m-Toluoyl chloride, α-chloro- Synonym
- 3-(Chloromethyl)benzoyl chloride Synonym
- m-(Chloromethyl)benzoyl chloride Synonym
- 3-Chloromethylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.04 g/mol | CAS Common Chemistry |
| 189.04099999999997 g/mol | RDKit | |
| 189.041 g/mol | RDKit | |
| 189.035 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YCAIYRWHKSJKEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Chloromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.804400000000001 | RDKit |
| 2.8044 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 46.18250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.979570172 g/mol | RDKit |
| Boiling Point | 149-150 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 189.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O.
