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Coumatetralyl
CAS: 5836-29-3 | C19H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5836-29-3
Molecular Formula:
C19H16O3
Molecular Mass:
292.33 g/mol
Names and Synonyms:
Coumatetralyl
2H-1-Benzopyran-2-one, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-
Coumarin, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthyl)-
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-2H-1-benzopyran-2-one
Coumatetralyl
Racumin
3-(α-Tetralyl)-4-Hydroxycoumarin
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthyl)coumarin
3-(1,2,3,4-Tetrahydro-1-naphthyl)-4-hydroxycoumarin
3-(α-Tetralinyl)-4-hydroxycoumarin
Rodentin
Endrocide
Racumin 57
Murisan A
Identifiers:
SMILES:
O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21
InChI:
InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
Key Properties
Melting Point
172-176 °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 | 292.33 g/mol | CAS Common Chemistry |
| 292.33399999999995 g/mol | RDKit | |
| 292.109944372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coumatetralyl | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C3C=4C=CC=CC4CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSLJYXHZDTLQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-176 °C | CAS Common Chemistry |
| Name | Coumatetralyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 3.9668000000000028 | RDKit |
| Molar Refractivity | 85.37180000000004 | RDKit |