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Molecule
Difenacoum
CAS: 56073-07-5 · C31H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56073-07-5
- Molecular Formula
- C31H24O3
- Molecular Mass
- 444.53 g/mol
Identifiers
CAS Registry Number
56073-07-5
SMILES
O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21
InChI Key
FVQITOLOYMWVFU-UHFFFAOYSA-N
InChI
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2
Names and Synonyms
- Difenacoum Synonym
- 2H-1-Benzopyran-2-one, 3-(3-[1,1′-biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy- Synonym
- 3-(3-[1,1′-Biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzopyran-2-one Synonym
- Difenacoum Synonym
- Neosorexa Synonym
- Diphenacoum Synonym
- Ratak Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.53 g/mol | CAS Common Chemistry |
| 444.53000000000014 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Difenacoum | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C3C=4C=CC=CC4CC(C=5C=CC(=CC5)C=6C=CC=CC6)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FVQITOLOYMWVFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-232 °C | CAS Common Chemistry |
| Name | Difenacoum | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 7.027500000000007 | RDKit |
| 7.0275 | RDKit | |
| Molar Refractivity | 135.3737999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.129 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 444.17254462799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 444.53 g/mol. Edit any field — others recompute live.
