4-hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-chromen-2-one

• ChemBase ID: 156350
• Molecular Formular: C33H25F3O4
• Molecular Mass: 542.5444096
• Monoisotopic Mass: 542.17049394
• SMILES: c1ccc2c(c1)CC(CC2c1c(c2ccccc2oc1=O)O)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=c1oc2ccccc2c(c1C1CC(Cc2c1cccc2)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
• InChIKey: KKBGNYHHEIAGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[3-(4-{[4-(trifluoromethyl)phenyl]methoxy}phenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-chromen-2-one
• IUPAC Traditional name: stratgem
• Synonyms: Flocoumafen; 4-Hydroxy-3-[1,2,3,4-tetrahydro-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1-naphthalenyl]-2H-1-benzopyran-2-one; Storm; WL 108366; Flocoumafen; 氟鼠灵

Database IDs

• CAS Number: 90035-08-8
• EC Number: 421-960-0
• MDL Number: MFCD01662724
• PubChem SID: 162250488
• PubChem CID: 54698175

CALCULATED PROPERTIES

• Acid pKa: 6.324253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.589936
• LogD (pH = 7.4): 6.5473084
• Log P: 7.6504927
• Molar Refractivity: 146.5757 cm^3
• Polarizability: 55.01284 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• RTECS: DJ3100300
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-48/23/24/25-50/53
• Safety Statements: 28-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H372-H410
• GHS Precautionary statements: P273-P314-P501
• 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
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C33H25F3O4

DETAILS

Sigma Aldrich - 34084

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

Toronto Research Chemicals - F401500

Flocoumafen is a second generation anticoagulant rodenticide. Flocoumafen is extremely effective against strains of pest rodents resistant to conventional anticoagulants. Flocoumafen is highly toxic and is used strictly in sewers and indoors in some place

REFERENCES

• Bowler, D.J. et al.: Br. Crop Prot. Conf. Pests Dis. Proc., 2, 397 (1984)
• Rowe, F.P. et al.: J. Hygiene, 95, 623 (1984)
• Vandenbroucke, V. et al.: J. Vet. Pharmacol. Therap., 31, 437 (1984)