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Molecule
3-Chloro-2-Fluoro-5-(Trifluoromethyl)Benzaldehyde
CAS: 261763-02-4 · C8H3ClF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261763-02-4
- Molecular Formula
- C8H3ClF4O
- Molecular Mass
- 226.56 g/mol
Identifiers
CAS Registry Number
261763-02-4
SMILES
O=Cc1cc(C(F)(F)F)cc(Cl)c1F
InChI Key
MSZTVIFIFJCNRQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
Names and Synonyms
- 3-Chloro-2-Fluoro-5-(Trifluoromethyl)Benzaldehyde Synonym
- Benzaldehyde, 3-chloro-2-fluoro-5-(trifluoromethyl)- Synonym
- 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde Synonym
- 2-Fluoro-3-chloro-5-trifluoromethylbenzaldehyde Synonym
- 3-Chloro-5-trifluoromethyl-2-fluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.56 g/mol | CAS Common Chemistry |
| 226.55599999999998 g/mol | RDKit | |
| 226.556 g/mol | RDKit | |
| 226.553 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC(=CC(Cl)=C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MSZTVIFIFJCNRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.3103999999999996 | RDKit |
| 3.3104 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 41.7995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 225.980855276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 226.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClF4O.
