diethyl {[(ethanesulfinyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 158349
• Molecular Formular: C7H17O3PS3
• Molecular Mass: 276.376841
• Monoisotopic Mass: 276.00774403
• SMILES: CCOP(=S)(OCC)SCS(=O)CC
• Canonical SMILES: CCOP(=S)(SCS(=O)CC)OCC
• InChI: InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
• InChIKey: XRQHTUDGPWMPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(ethanesulfinyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: phorate sulfoxide
• Synonyms: Phorat-sulfoxide; 甲拌磷亚砜

Database IDs

• CAS Number: 2588-03-6
• MDL Number: MFCD01705308
• Beilstein Number: 2504793
• PubChem SID: 162252485; 24869372
• PubChem CID: 17424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1990463
• LogD (pH = 7.4): 1.1990463
• Log P: 1.1990463
• Molar Refractivity: 70.5863 cm^3
• Polarizability: 28.435528 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TD8750000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + 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 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H17O3PS3

DETAILS

Sigma Aldrich - 45762

Legal Information
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