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Molecule
4-Bromo-2-Fluorobenzaldehyde
CAS: 57848-46-1 · C7H4BrFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57848-46-1
- Molecular Formula
- C7H4BrFO
- Molecular Mass
- 203.01 g/mol
Identifiers
CAS Registry Number
57848-46-1
SMILES
O=Cc1ccc(Br)cc1F
InChI Key
UPCARQPLANFGQJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
Names and Synonyms
- 4-Bromo-2-Fluorobenzaldehyde Systematic Name
- Benzaldehyde, 4-bromo-2-fluoro- Synonym
- 4-Bromo-2-fluorobenzaldehyde Synonym
- 2-Fluoro-4-bromobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.01 g/mol | CAS Common Chemistry |
| 203.00999999999996 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrFO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UPCARQPLANFGQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-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 | 2.4007000000000005 | RDKit |
| 2.4007 | RDKit | |
| Molar Refractivity | 39.487500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.942955068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 203.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrFO.
