diethyl {[(2-methylpropane-2-sulfinyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 157928
• Molecular Formular: C9H21O3PS3
• Molecular Mass: 304.430001
• Monoisotopic Mass: 304.03904416
• SMILES: CCOP(=S)(OCC)SCS(=O)C(C)(C)C
• Canonical SMILES: CCOP(=S)(SCS(=O)C(C)(C)C)OCC
• InChI: InChI=1S/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3
• InChIKey: KKOYBOFPUBHPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(2-methylpropane-2-sulfinyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: terbufos sulfoxide
• Synonyms: Terbufos-sulfoxide; 特丁磷亚砜

Database IDs

• CAS Number: 10548-10-4
• MDL Number: MFCD01863140
• Beilstein Number: 2112370
• PubChem SID: 24869697; 162252064
• PubChem CID: 25355

CALCULATED PROPERTIES

• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2005763
• LogD (pH = 7.4): 2.2005763
• Log P: 2.2005763
• Molar Refractivity: 79.5877 cm^3
• Polarizability: 32.107483 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• 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): C9H21O3PS3

DETAILS

Sigma Aldrich - 46044

Legal Information
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