[(dichlorophosphoryl)methyl]phosphonoyl dichloride

• ChemBase ID: 148584
• Molecular Formular: CH2Cl4O2P2
• Molecular Mass: 249.784902
• Monoisotopic Mass: 247.82841328
• SMILES: C(P(=O)(Cl)Cl)P(=O)(Cl)Cl
• Canonical SMILES: ClP(=O)(CP(=O)(Cl)Cl)Cl
• InChI: InChI=1S/CH2Cl4O2P2/c2-8(3,6)1-9(4,5)7/h1H2
• InChIKey: VRXYCDTWIOCJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dichlorophosphoryl)methyl]phosphonoyl dichloride
• IUPAC Traditional name: (dichlorophosphoryl)methylphosphonoyl dichloride
• Synonyms: Methylenebis(phosphonic dichloride); 亚甲基双膦酰二氯

Database IDs

• CAS Number: 1499-29-2
• MDL Number: MFCD00013901
• PubChem SID: 162242759; 24868355
• PubChem CID: 5063078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.544272
• LogD (pH = 7.4): 1.544272
• Log P: 1.544272
• Molar Refractivity: 42.1653 cm^3
• Polarizability: 17.312057 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 14-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Linear Formula: CH2[P(O)Cl2]2

DETAILS

Sigma Aldrich - 447714

Packaging
5 g in glass bottle