ethyl 2-{[dimethoxy(sulfanylidene)-λ5-phosphanyl]sulfanyl}-2-phenylacetate

• ChemBase ID: 128919
• Molecular Formular: C12H17O4PS2
• Molecular Mass: 320.364741
• Monoisotopic Mass: 320.03058765
• SMILES: O=C(OCC)C(SP(=S)(OC)OC)c1ccccc1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC
• InChI: InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
• InChIKey: XAMUDJHXFNRLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[dimethoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}-2-phenylacetate
• IUPAC Traditional name: elsan; ethyl 2-{[dimethoxy(sulfanylidene)-λ^5-phosphanyl]sulfanyl}-2-phenylacetate
• Synonyms: Phenthoate; S-α-ethoxycarbonylbenzyl O,O-dimethyl phosphorodithioate; Ethyl dimethoxyphosphinothioylthio(phenyl)acetate; Ethyl α-[(dimethoxyphosphinothioyl)thio]benzeneacetate; PAP; Dimephenthioate; Dimephenthoate; Dimethenthoate; Phenthoate; 稻丰散

Database IDs

• CAS Number: 2597-03-7
• EC Number: 219-997-0
• MDL Number: MFCD00145099
• Beilstein Number: 2474108
• PubChem SID: 162223221; 24899136; 24869743
• PubChem CID: 17435
• Chemspider ID: 16492
• Wikipedia Title: Phenthoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3640583
• LogD (pH = 7.4): 3.3640583
• Log P: 3.3640583
• Molar Refractivity: 82.4932 cm^3
• Polarizability: 33.325428 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 11 mg/L (24 °C) in water
• Apperance: Colorless crystalline solid
• Melting Point: 17 - 18°C
• Density: 1.226 g/mL (20 °C)

Safety Information

• RTECS: AI7875000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-50/53
• Safety Statements: 22-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C12H17O4PS2

DETAILS

Sigma Aldrich - 31611

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

Sigma Aldrich - 46079

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