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Molecule
Dicoumarol
CAS: 66-76-2 · C19H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66-76-2
- Molecular Formula
- C19H12O6
- Molecular Mass
- 336.30 g/mol
Identifiers
CAS Registry Number
66-76-2
SMILES
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChI Key
DOBMPNYZJYQDGZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
Names and Synonyms
- Dicoumarol Synonym
- 2H-1-Benzopyran-2-one, 3,3′-methylenebis[4-hydroxy- Synonym
- Coumarin, 3,3′-methylenebis[4-hydroxy- Synonym
- 3,3′-Methylenebis[4-hydroxy-2H-1-benzopyran-2-one] Synonym
- Acadyl Synonym
- Bishydroxycoumarin Synonym
- Bis(4-hydroxycoumarin-3-yl)methane Synonym
- Dicoumarin Synonym
- Dicoumarol Synonym
- Dicumarine Synonym
- Di-4-hydroxy-3,3′-methylenedicoumarin Synonym
- 3,3′-Methylenebis[4-hydroxy-1,2-benzopyrone] Synonym
- 3,3′-Methylenebis[4-hydroxycoumarin] Synonym
- Dicumarol Synonym
- Bis-3,3′-(4-hydroxycoumarinyl)methane Synonym
- Cumid Synonym
- Dicuman Synonym
- Dicumol Synonym
- Melitoxin Synonym
- Acavyl Synonym
- Antitrombosin Synonym
- Kumoran Synonym
- Baracoumin Synonym
- Cuma Synonym
- Temparin Synonym
- Trombosan Synonym
- Dicoumal Synonym
- NC 034 Synonym
- NSC 41834 Synonym
- Dufalone Synonym
- NSC 17860 Synonym
- NSC 221570 Synonym
- 3,3′-Methylenebis(4-hydroxy-2H-chromen-2-one) Synonym
- PB 2-9 Synonym
- 3,3′-Methylene-bis-(4-hydroxy-2H-benzopyran-2-one) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.30 g/mol | CAS Common Chemistry |
| 336.29900000000004 g/mol | RDKit | |
| 336.299 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1CC=3C(=O)OC=4C=CC=CC4C3O | CAS Common Chemistry |
| InChI | InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 287-293 °C | CAS Common Chemistry |
| Name | Dicoumarol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 100.88 Ų | RDKit |
| 93.06 Ų | chempirical lib | |
| LogP | 2.9014000000000006 | RDKit |
| 2.9014 | RDKit | |
| Molar Refractivity | 91.10360000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 336.06338810399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 336.30 g/mol. Edit any field — others recompute live.
