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Molecule
3-Bromo-4-Fluorobenzaldehyde
CAS: 77771-02-9 · C7H4BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77771-02-9
- Molecular Formula
- C7H4BrFO
- Molecular Mass
- 203.01 g/mol
Identifiers
CAS Registry Number
77771-02-9
SMILES
O=Cc1ccc(F)c(Br)c1
InChI Key
FAHZIKXYYRGSHF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
Names and Synonyms
- 3-Bromo-4-Fluorobenzaldehyde Systematic Name
- Benzaldehyde, 3-bromo-4-fluoro- Synonym
- 3-Bromo-4-fluorobenzaldehyde Synonym
- 4-Fluoro-3-bromobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.01 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FAHZIKXYYRGSHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-32 °C @ Solvent: Hexane, Ethyl acetate | CAS Common Chemistry |
| Name | 3-Bromo-4-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 |
| Boiling Point | 85-108 °C @ 8 Torr | CAS Common Chemistry |
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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| 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.
