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Dicoumarol
CAS: 66-76-2 | C19H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66-76-2
Molecular Formula:
C19H12O6
Molecular Mass:
336.30 g/mol
Names and Synonyms:
Dicoumarol
2H-1-Benzopyran-2-one, 3,3′-methylenebis[4-hydroxy-
Coumarin, 3,3′-methylenebis[4-hydroxy-
3,3′-Methylenebis[4-hydroxy-2H-1-benzopyran-2-one]
Acadyl
Bishydroxycoumarin
Bis(4-hydroxycoumarin-3-yl)methane
Dicoumarin
Dicoumarol
Dicumarine
Di-4-hydroxy-3,3′-methylenedicoumarin
3,3′-Methylenebis[4-hydroxy-1,2-benzopyrone]
3,3′-Methylenebis[4-hydroxycoumarin]
Dicumarol
Bis-3,3′-(4-hydroxycoumarinyl)methane
Cumid
Dicuman
Dicumol
Melitoxin
Acavyl
Antitrombosin
Kumoran
Baracoumin
Cuma
Temparin
Trombosan
Dicoumal
NC 034
NSC 41834
Dufalone
NSC 17860
NSC 221570
3,3′-Methylenebis(4-hydroxy-2H-chromen-2-one)
PB 2-9
3,3′-Methylene-bis-(4-hydroxy-2H-benzopyran-2-one)
Identifiers:
SMILES:
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
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
Key Properties
Melting Point
287-293 °C
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 | 336.30 g/mol | CAS Common Chemistry |
| 336.29900000000004 g/mol | RDKit | |
| 336.06338810399996 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 |
| LogP | 2.9014000000000006 | RDKit |
| Molar Refractivity | 91.10360000000003 | RDKit |
