bis(2,2,2-trichloroethyl) chlorophosphonate

• ChemBase ID: 104728
• Molecular Formular: C4H4Cl7O3P
• Molecular Mass: 379.217521
• Monoisotopic Mass: 375.77177438
• SMILES: ClC(Cl)(Cl)COP(=O)(Cl)OCC(Cl)(Cl)Cl
• Canonical SMILES: ClC(COP(=O)(OCC(Cl)(Cl)Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C4H4Cl7O3P/c5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h1-2H2
• InChIKey: ZHHCWQGVXYGWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trichloroethyl) chlorophosphonate
• IUPAC Traditional name: bis(2,2,2-trichloroethyl) chlorophosphonate
• Synonyms: bis(2,2,2-TRICHLOROETHYL) PHOSPHOROCHLORIDATE; Bis(2,2,2-trichloroethyl) phosphorochloridate; 双(2,2,2-三氯乙基)磷酰氯

Database IDs

• CAS Number: 17672-53-6
• EC Number: 241-650-7
• MDL Number: MFCD00000809
• Beilstein Number: 1820707
• PubChem SID: 24889187; 162091934; 24849524
• PubChem CID: 87223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.651526
• LogD (pH = 7.4): 3.651526
• Log P: 3.651526
• Molar Refractivity: 67.0972 cm^3
• Polarizability: 26.672304 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.); 45-47°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-27-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• 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 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: (Cl3CCH2O)2P(O)Cl

DETAILS

Sigma Aldrich - 155373

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 89172

Other Notes
Building block to introduce a (2,2,2-trichloro)ethyl protected phosphate in tyrosine1; for protected phosphoserine2