dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 156399
• Molecular Formular: C6H15O2PS3
• Molecular Mass: 246.350861
• Monoisotopic Mass: 245.99717935
• SMILES: CCSCCSP(=S)(OC)OC
• Canonical SMILES: CCSCCSP(=S)(OC)OC
• InChI: InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
• InChIKey: OPASCBHCTNRLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: veltin
• Synonyms: S-2-(Ethylthio)ethyl O,O′-dimethyl dithiophosphate solution; Thiometon in Shellsol; S-2-(乙硫基)乙基-O,O′-二甲基二硫代磷酸酯 溶液; 溶于 Shellsol 的甲基乙拌磷

Database IDs

• MDL Number: MFCD01310440
• Beilstein Number: 1707379
• PubChem SID: 162250537
• PubChem CID: 12541

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3152897
• LogD (pH = 7.4): 2.3152897
• Log P: 2.3152897
• Molar Refractivity: 64.6227 cm^3
• Polarizability: 26.019215 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >158 °F; >70 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-65
• Safety Statements: 36/37-45-62
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H304-H312
• GHS Precautionary statements: P280-P301 + P310-P331
• 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: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 31681

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

Sigma Aldrich - 46129

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