3-chloro-4-methyl-2-oxo-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 126720
• Molecular Formular: C14H16ClO5PS
• Molecular Mass: 362.765601
• Monoisotopic Mass: 362.01445892
• SMILES: S=P(OCC)(OCC)Oc1ccc2c(oc(=O)c(Cl)c2C)c1
• Canonical SMILES: CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC
• InChI: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
• InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-2-oxo-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: meldane
• Synonyms: 3-Chloro-7-diethoxyphosphinothioyloxy-4-methyl-2-chromenone; Coumafos, Meldane, Asunthol, Azunthol, Muscatox, Agridip, Asuntol, Meldone, Resitox, Baymix; Coumaphos; Coumaphos; 香豆磷

Database IDs

• CAS Number: 56-72-4
• EC Number: 200-285-3
• MDL Number: MFCD00041820
• Beilstein Number: 327083
• PubChem SID: 162221048; 24868876
• PubChem CID: 2871
• CHEBI ID: 3903
• ATC CODE: QP53AF08
• CHEMBL: 251680
• Chemspider ID: 2768
• KEGG ID: D07750
• Unique Ingredient Identifier: L08SZ5Z5JC
• Wikipedia Title: Coumaphos

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1455164
• LogD (pH = 7.4): 4.1455164
• Log P: 4.1455164
• Molar Refractivity: 89.9284 cm^3
• Polarizability: 35.55308 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Tan Solid
• Melting Point: 95-97°C
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: GN6300000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H312-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H16ClO5PS

DETAILS

Sigma Aldrich - 45403

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 45403.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C745300

Insecticide, nematocide.

REFERENCES

• Krueger, et al.: J. Agric. Food Chem., 7, 183 (1959)
• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1959)