diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 156603
• Molecular Formular: C9H21O2PS3
• Molecular Mass: 288.430601
• Monoisotopic Mass: 288.04412954
• SMILES: CCOP(=S)(OCC)SCSC(C)(C)C
• Canonical SMILES: CCOP(=S)(SCSC(C)(C)C)OCC
• InChI: InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3
• InChIKey: XLNZEKHULJKQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: terbufos
• Synonyms: Terbufos; 特丁磷

Database IDs

• CAS Number: 13071-79-9
• EC Number: 235-963-8
• MDL Number: MFCD00055355
• Beilstein Number: 1710115
• PubChem SID: 24868760; 162250740; 24899273
• PubChem CID: 25670

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6522453
• LogD (pH = 7.4): 3.6522453
• Log P: 3.6522453
• Molar Refractivity: 78.1056 cm^3
• Polarizability: 31.546005 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TD7200000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H410
• 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 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C9H21O2PS3

DETAILS

Sigma Aldrich - 45313

Legal Information
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