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2-Chloro-6-Fluorobenzoyl Chloride
CAS: 79455-63-3 | C7H3Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79455-63-3
Molecular Formula:
C7H3Cl2FO
Molecular Mass:
193.00 g/mol
Names and Synonyms:
2-Chloro-6-Fluorobenzoyl Chloride
Benzoyl chloride, 2-chloro-6-fluoro-
2-Chloro-6-fluorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1c(F)cccc1Cl
InChI:
InChI=1S/C7H3Cl2FO/c8-4-2-1-3-5(10)6(4)7(9)11/h1-3H
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 | 193.00 g/mol | CAS Common Chemistry |
| 193.00400000000002 g/mol | RDKit | |
| 191.954498296 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C(F)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2FO/c8-4-2-1-3-5(10)6(4)7(9)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GFNAJZAKJGKJCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-fluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8581000000000003 | RDKit |
| Molar Refractivity | 41.59350000000001 | RDKit |
