diethyl [2-(ethylsulfanyl)ethoxy](sulfanylidene)phosphonite

• ChemBase ID: 156347
• Molecular Formular: C8H19O3PS2
• Molecular Mass: 258.338421
• Monoisotopic Mass: 258.0513231
• SMILES: CCOP(=S)(OCC)OCCSCC
• Canonical SMILES: CCSCCOP(=S)(OCC)OCC
• InChI: InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3
• InChIKey: DGLIBALSRMUQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [2-(ethylsulfanyl)ethoxy](sulfanylidene)phosphonite
• IUPAC Traditional name: demeton-O
• Synonyms: O,O-Diethyl O-(2-(ethylthio)ethyl)phosphorothionate; Demeton-O; O,O-二乙基-O-2-乙硫基乙基硫代磷酸酯; 内吸磷-O

Database IDs

• CAS Number: 298-03-3
• EC Number: 206-053-8
• MDL Number: MFCD00055358
• PubChem SID: 162250485; 24861024
• PubChem CID: 9273

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.762663
• LogD (pH = 7.4): 2.762663
• Log P: 2.762663
• Molar Refractivity: 67.5106 cm^3
• Polarizability: 27.30122 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °F; 45 °C

Safety Information

• RTECS: TF3125000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-50
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H400
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H19O3PS2

DETAILS

Sigma Aldrich - 34205

Legal Information
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