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Molecule
Flocoumafen
CAS: 90035-08-8 · C33H25F3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90035-08-8
- Molecular Formula
- C33H25F3O4
- Molecular Mass
- 542.55 g/mol
Identifiers
CAS Registry Number
90035-08-8
SMILES
O=c1oc2ccccc2c(O)c1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21
InChI Key
KKBGNYHHEIAGOH-UHFFFAOYSA-N
InChI
InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
Names and Synonyms
- Flocoumafen Synonym
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-[1,2,3,4-tetrahydro-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-naphthalenyl]- Synonym
- 4-Hydroxy-3-[1,2,3,4-tetrahydro-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-naphthalenyl]-2H-1-benzopyran-2-one Synonym
- WL 108366 Synonym
- Flocoumafen Synonym
- Storm Synonym
- Storm (rodenticide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 542.55 g/mol | CAS Common Chemistry |
| 542.5530000000002 g/mol | RDKit | |
| 542.553 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flocoumafen | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C3C=4C=CC=CC4CC(C5=CC=C(OCC6=CC=C(C=C6)C(F)(F)F)C=C5)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKBGNYHHEIAGOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Flocoumafen | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| 55.76 Ų | chempirical lib | |
| LogP | 7.958300000000007 | RDKit |
| 7.9583 | RDKit | |
| Molar Refractivity | 145.71379999999976 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 542.17049394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 542.55 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
