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2-(Chloromethyl)Benzoyl Chloride
CAS: 42908-86-1 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42908-86-1
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
2-(Chloromethyl)Benzoyl Chloride
Benzoyl chloride, 2-(chloromethyl)-
o-Toluoyl chloride, α-chloro-
2-(Chloromethyl)benzoyl chloride
o-Chloromethylbenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccccc1CCl
InChI:
InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
Key Properties
Boiling Point
135 °C @ Press: 14 Torr
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 | 189.04 g/mol | CAS Common Chemistry |
| 189.04099999999997 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TXZFBHYDQGYOIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(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 |
| Molar Refractivity | 46.18250000000002 | RDKit |
