4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-chromen-2-one

• ChemBase ID: 126722
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: Oc1c2ccccc2oc(=O)c1C1CCCc2ccccc12
• Canonical SMILES: O=c1oc2ccccc2c(c1C1CCCc2c1cccc2)O
• 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
• InChIKey: ULSLJYXHZDTLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: coumatetralyl
• Synonyms: Coumatetralyl; Coumatetralyl; 4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-2H-1-benzopyran-2-one; 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; 3-(α-Tetralyl)-4-Hydroxycoumarin; Endrocide; Murisan A; Racumin; Racumin 57; Rodentin; 杀鼠迷

Database IDs

• CAS Number: 5836-29-3
• EC Number: 227-424-0
• MDL Number: MFCD09954502
• PubChem SID: 24868877; 162221050
• PubChem CID: 22095; 54678504
• Chemspider ID: 10468736
• KEGG ID: C16806
• Wikipedia Title: Coumatetralyl

CALCULATED PROPERTIES

• Acid pKa: 6.414628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7352118
• LogD (pH = 7.4): 2.7630787
• Log P: 3.7850192
• Molar Refractivity: 84.8826 cm^3
• Polarizability: 32.462963 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GN7630000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-48/24/25-52/53
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H372-H412
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H16O3

DETAILS

Sigma Aldrich - 45404

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C765600

Coumatetralyl is used as an anticoagulant rodenticide. Coumatetralyl is widely used to control rodent populations.

REFERENCES

• Jones, A., et al.: Bull Environ. Contain Toxicol., 56, 8 (1996)
• Brakes, C., et al.: J. Appl. Ecol., 42, 118 (1996)
• Giraudoux, P., et al.: Environ. Res., 102, 291 (1996)