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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
Names and Synonyms:
3-Bromo-4-Fluorobenzaldehyde
Benzaldehyde, 3-bromo-4-fluoro-
3-Bromo-4-fluorobenzaldehyde
4-Fluoro-3-bromobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(F)c(Br)c1
InChI:
InChI=1S/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
Key Properties
Boiling Point
85-108 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
30-32 °C @ Solvent: Hexane, Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.01 g/mol | CAS Common Chemistry |
| 201.942955068 g/mol | RDKit | |
| Boiling Point | 85-108 °C @ Press: 8 Torr | 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 |
| Molar Refractivity | 39.487500000000004 | RDKit |
