Back to Search
Molecule
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
Identifiers
CAS Registry Number
5836-29-3
SMILES
O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21
InChI Key
ULSLJYXHZDTLQK-UHFFFAOYSA-N
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
Names and Synonyms
- Coumatetralyl Common Name
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)- Synonym
- Coumarin, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthyl)- Synonym
- 4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-2H-1-benzopyran-2-one Synonym
- Coumatetralyl Synonym
- Racumin Synonym
- 3-(α-Tetralyl)-4-Hydroxycoumarin Synonym
- 4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthyl)coumarin Synonym
- 3-(1,2,3,4-Tetrahydro-1-naphthyl)-4-hydroxycoumarin Synonym
- 3-(α-Tetralinyl)-4-hydroxycoumarin Synonym
- Rodentin Synonym
- Endrocide Synonym
- Racumin 57 Synonym
- Murisan A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.33 g/mol | CAS Common Chemistry |
| 292.33399999999995 g/mol | RDKit | |
| 292.334 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 3.9668000000000028 | RDKit |
| 3.9668 | RDKit | |
| Molar Refractivity | 85.37180000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 292.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 292.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H16O3.
