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Molecule
3-Chloro-2-Fluorobenzaldehyde
CAS: 85070-48-0 · C7H4ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85070-48-0
- Molecular Formula
- C7H4ClFO
- Molecular Mass
- 158.56 g/mol
Identifiers
CAS Registry Number
85070-48-0
SMILES
O=Cc1cccc(Cl)c1F
InChI Key
YAOZCMANASAVFN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
Names and Synonyms
- 3-Chloro-2-Fluorobenzaldehyde Systematic Name
- Benzaldehyde, 3-chloro-2-fluoro- Synonym
- 3-Chloro-2-fluorobenzaldehyde Synonym
- 2-Fluoro-3-chlorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.56 g/mol | CAS Common Chemistry |
| 158.55899999999997 g/mol | RDKit | |
| 158.559 g/mol | RDKit | |
| 158.556 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YAOZCMANASAVFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2916 | RDKit |
| Molar Refractivity | 36.79750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.993470648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 158.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClFO.
