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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.

External Resources

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

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