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Molecule
2-Chloro-3,6-Difluorobenzaldehyde
CAS: 261762-39-4 · C7H3ClF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261762-39-4
- Molecular Formula
- C7H3ClF2O
- Molecular Mass
- 176.55 g/mol
Identifiers
CAS Registry Number
261762-39-4
SMILES
O=Cc1c(F)ccc(F)c1Cl
InChI Key
KPYBGKSDBNMHTO-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-3H
Names and Synonyms
- 2-Chloro-3,6-Difluorobenzaldehyde Synonym
- Benzaldehyde, 2-chloro-3,6-difluoro- Synonym
- 2-Chloro-3,6-difluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.55 g/mol | CAS Common Chemistry |
| 176.54899999999998 g/mol | RDKit | |
| 176.549 g/mol | RDKit | |
| 176.546 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C(F)=CC=C(F)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KPYBGKSDBNMHTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-3,6-difluorobenzaldehyde | 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 | 2.4307000000000007 | RDKit |
| 2.4307 | RDKit | |
| 2.21 | chempirical lib | |
| Molar Refractivity | 36.75550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.984048836 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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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 = 176.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClF2O.
