[(dichlorophosphoryl)oxy]phosphonoyl dichloride

• ChemBase ID: 137895
• Molecular Formular: Cl4O3P2
• Molecular Mass: 251.757722
• Monoisotopic Mass: 249.80767784
• SMILES: O=P(OP(=O)(Cl)Cl)(Cl)Cl
• Canonical SMILES: ClP(=O)(OP(=O)(Cl)Cl)Cl
• InChI: InChI=1S/Cl4O3P2/c1-8(2,5)7-9(3,4)6
• InChIKey: CNTIXUGILVWVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dichlorophosphoryl)oxy]phosphonoyl dichloride
• IUPAC Traditional name: (dichlorophosphoryl)oxyphosphonoyl dichloride
• Synonyms: Pyrophosphoryl chloride; Diphosphoric tetrachloride; Pyrophosphoric tetrachloride; Diphosphoryl chloride; Diphosphoryl chloride; Pyrophosphoryl chloride; Phosphoryl chloride, pyro; 二磷酰氯; 四氯三氧化二磷; 焦磷酰氯; 焦磷酸四氯化物

Database IDs

• CAS Number: 13498-14-1
• EC Number: 236-824-4
• MDL Number: MFCD00061542
• PubChem SID: 162232156; 24863841
• PubChem CID: 4432411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6196829
• LogD (pH = 7.4): 1.6196829
• Log P: 1.6196829
• Molar Refractivity: 39.8116 cm^3
• Polarizability: 16.407505 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Reacts violently with water
• Apperance: Liquid
• Melting Point: <-50°C
• Boiling Point: 101°C/10mm; 90 °C/12 mmHg(lit.)
• Density: 1.58; 1.82 g/mL at 20 °C(lit.); 1.82 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.); n20/D 1.476

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3264; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45; 8-26-30-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-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 3264 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Linear Formula: Cl2P(O)OP(O)Cl2

DETAILS

Sigma Aldrich - 381829

Packaging
5, 25 mL in glass bottle
Application
Useful reagent for the Vilsmeier formylation and glyoxylation reactions of nucleophilic aromatic compounds.1