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2-Chloro-6-Fluoro-3-Methylbenzoyl Chloride
CAS: 261762-81-6 | C8H5Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261762-81-6
Molecular Formula:
C8H5Cl2FO
Molecular Mass:
207.03 g/mol
Names and Synonyms:
2-Chloro-6-Fluoro-3-Methylbenzoyl Chloride
Benzoyl chloride, 2-chloro-6-fluoro-3-methyl-
2-Chloro-6-fluoro-3-methylbenzoyl chloride
Identifiers:
SMILES:
Cc1ccc(F)c(C(=O)Cl)c1Cl
InChI:
InChI=1S/C8H5Cl2FO/c1-4-2-3-5(11)6(7(4)9)8(10)12/h2-3H,1H3
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 | 207.03 g/mol | CAS Common Chemistry |
| 207.031 g/mol | RDKit | |
| 205.97014836 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C=1C(F)=CC=C(C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2FO/c1-4-2-3-5(11)6(7(4)9)8(10)12/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJFKTIHKOKWAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-fluoro-3-methylbenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.166520000000001 | RDKit |
| Molar Refractivity | 46.330500000000015 | RDKit |
