bis(propan-2-yl) chlorophosphonate

• ChemBase ID: 141412
• Molecular Formular: C6H14ClO3P
• Molecular Mass: 200.600321
• Monoisotopic Mass: 200.03690862
• SMILES: CC(C)OP(=O)(OC(C)C)Cl
• Canonical SMILES: CC(OP(=O)(OC(C)C)Cl)C
• InChI: InChI=1S/C6H14ClO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
• InChIKey: GUFGWNUUDBGEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) chlorophosphonate
• IUPAC Traditional name: diisopropyl chlorophosphonate
• Synonyms: Phosphorochloridic Acid Bis(1-methylethyl) Ester; Isopropyl pPhosphorochloridate; Diisopropyl Chlorophosphate; Diisopropyl Phosphorochloridate; Diisopropyl phosphorochloridate; Diisopropyl chlorophosphate; 二异丙氧基磷酰氯; 氯磷酸二异丙酯

Database IDs

• CAS Number: 2574-25-6
• MDL Number: MFCD00232957
• PubChem SID: 162235646
• PubChem CID: 164989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0479798
• LogD (pH = 7.4): 2.0479798
• Log P: 2.0479798
• Molar Refractivity: 45.523 cm^3
• Polarizability: 18.462336 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Liquid
• Boiling Point: 49-53°C/~.1 mmHg
• Refractive Index: n20/D 1.417

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• RTECS: TD1500000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H314-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2927 6.1/PG 1

Product Information

• Purity: ≥96.5% (T); 97%
• Linear Formula: [(CH3)2CH]2P(O)Cl

DETAILS

Toronto Research Chemicals - D459400

A phosphorylating agent.

REFERENCES

• Sartori: Chem. Rev., 48, (1951)
• Nachmansohn, et al.: Adv. Enzymology, 12, 259 (1951)