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Molecule
2,6-Difluoro-3-Methylbenzoyl Chloride
CAS: 261763-39-7 · C8H5ClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261763-39-7
- Molecular Formula
- C8H5ClF2O
- Molecular Mass
- 190.58 g/mol
Identifiers
CAS Registry Number
261763-39-7
SMILES
Cc1ccc(F)c(C(=O)Cl)c1F
InChI Key
LXCIIPPXRHOCQN-UHFFFAOYSA-N
InChI
InChI=1S/C8H5ClF2O/c1-4-2-3-5(10)6(7(4)11)8(9)12/h2-3H,1H3
Names and Synonyms
- 2,6-Difluoro-3-Methylbenzoyl Chloride Synonym
- Benzoyl chloride, 2,6-difluoro-3-methyl- Synonym
- 2,6-Difluoro-3-methylbenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.58 g/mol | CAS Common Chemistry |
| 190.576 g/mol | RDKit | |
| 190.573 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C(F)=CC=C(C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClF2O/c1-4-2-3-5(10)6(7(4)11)8(9)12/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXCIIPPXRHOCQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluoro-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 | 2.6522200000000007 | RDKit |
| 2.6522 | RDKit | |
| 2.6 | chempirical lib | |
| Molar Refractivity | 41.27850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 189.9996989 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 190.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5ClF2O.
