diethyl [(diethoxyphosphoryl)oxy]phosphonate

• ChemBase ID: 129780
• Molecular Formular: C8H20O7P2
• Molecular Mass: 290.187722
• Monoisotopic Mass: 290.06842624
• SMILES: O=P(OP(=O)(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OP(=O)(OCC)OCC)OCC
• InChI: InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3
• InChIKey: IDCBOTIENDVCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(diethoxyphosphoryl)oxy]phosphonate
• IUPAC Traditional name: tetraethyl pyrophosphate
• Synonyms: Tetraethyl diphosphate; Tetraethyl pyrophosphate; TEPP; Tetraethyl pyrophosphate; Tetraethyl pyrophosphate; 二磷酸四乙酯; 焦磷酸四乙酯; 焦磷酸四乙酯

Database IDs

• CAS Number: 107-49-3
• EC Number: 203-495-3
• MDL Number: MFCD00055459
• Beilstein Number: 1714017
• PubChem SID: 24899248; 162224068; 24862556
• PubChem CID: 7873
• CHEMBL: 293787
• Chemspider ID: 7585
• Wikipedia Title: Tetraethyl_pyrophosphate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4971724
• LogD (pH = 7.4): 1.4971724
• Log P: 1.4971724
• Molar Refractivity: 62.4484 cm^3
• Polarizability: 25.79564 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UX6825000
• 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
• Safety Statements: 36/37/39-38-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 + H310-H400; H300-H310-H400
• 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): C8H20O7P2

DETAILS

Sigma Aldrich - 32434

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

Sigma Aldrich - 36567

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