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Brodifacoum
CAS: 56073-10-0 | C31H23BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56073-10-0
Molecular Formula:
C31H23BrO3
Molecular Mass:
523.43 g/mol
Names and Synonyms:
Brodifacoum
2H-1-Benzopyran-2-one, 3-[3-(4′-bromo[1,1′-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-
3-[3-(4′-Bromo[1,1′-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzopyran-2-one
BFC
Brodifacoum
WBA 8119
Talon
Volid
Klerat
Brodimat
Talon (rodenticide)
Klerat Block
Brodimax Forte Pasta
Identifiers:
SMILES:
O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
InChI:
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2
Key Properties
Melting Point
201-205 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 523.43 g/mol | CAS Common Chemistry |
| 523.4260000000002 g/mol | RDKit | |
| 522.083056696 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brodifacoum | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C3C=4C=CC=CC4CC(C5=CC=C(C=C5)C=6C=CC(Br)=CC6)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEUZZDOCACZPRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-205 °C (decomp) | CAS Common Chemistry |
| Name | Brodifacoum | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 7.790000000000007 | RDKit |
| Molar Refractivity | 143.07379999999978 | RDKit |
