diethyl sulfanyl(sulfanylidene)phosphonite

• ChemBase ID: 107143
• Molecular Formular: C4H11O2PS2
• Molecular Mass: 186.232701
• Monoisotopic Mass: 185.99380822
• SMILES: CCOP(=S)(S)OCC
• Canonical SMILES: CCOP(=S)(OCC)S
• InChI: InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
• InChIKey: IRDLUHRVLVEUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl sulfanyl(sulfanylidene)phosphonite
• IUPAC Traditional name: O,O-diethyl dithiophosphate
• Synonyms: DIETHYLDITHIOPHOSPHONIC ACID; O,O-diethyl S-hydrogen phosphorodithioate; O,O-Diethyl dithiophosphoric acid; Diethyl dithiophosphate; Diethyl phosphorodithioate; Diethyl ester of phosphorodithioic acid; Diethyl dithiophosphoric acid; O,O′-Diethyl dithiophosphate; O,O′-二乙基二硫代磷酸酯

Database IDs

• CAS Number: 298-06-6
• EC Number: 206-055-9
• MDL Number: MFCD00004825
• Beilstein Number: 507407
• PubChem SID: 162093164; 24894284
• PubChem CID: 9274
• Chemspider ID: 8917
• Wikipedia Title: Diethyl_dithiophosphoric_acid

CALCULATED PROPERTIES

• Acid pKa: 1.3514
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.5429469
• LogD (pH = 7.4): 0.54191536
• Log P: 2.0848842
• Molar Refractivity: 45.0958 cm^3
• Polarizability: 19.275204 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Blackish brown clear liquid
• Melting Point: <0 °C
• Boiling Point: 60 °C/1 mmHg(lit.); 66 °C at 1 mmHg
• Flash Point: 180 °F; 82 °C; 82°C (179.6°F)
• Auto Ignition Point: 538°C (1000.4°F)
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512(lit.); n20/D 1.52

Safety Information

• RTECS: TD7350000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T); Toxic (T)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34; R23/24/25 R34 R41
• Safety Statements: 26-36/37/39-45; S23 S26 S36/37/39 S45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  2

  3

  1
• LD50: 500 mg/kg (rabbit, dermal); 4510 mg/kg (rat, oral)
• GHS Hazard statements: H301 + H311-H314-H330
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90% (T); 90%
• Grade: technical; technical grade
• Linear Formula: (C2H5O)2P(S)SH

DETAILS

MP Biomedicals - 05202720

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D93600

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 36812

Other Notes
Reagent for the synthesis of thioamides from carboxylic acids1