bis(propan-2-yloxy)phosphinic acid

• ChemBase ID: 127053
• Molecular Formular: C6H15O4P
• Molecular Mass: 182.154661
• Monoisotopic Mass: 182.07079559
• SMILES: O=P(OC(C)C)(OC(C)C)O
• Canonical SMILES: CC(OP(=O)(OC(C)C)O)C
• InChI: InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)
• InChIKey: WZPMZMCZAGFKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yloxy)phosphinic acid
• IUPAC Traditional name: diisopropylphosphate
• Synonyms: Diisopropylphosphate

Database IDs

• CAS Number: 1611-31-0
• PubChem SID: 162221376
• PubChem CID: 74162
• CHEBI ID: 16785
• Chemspider ID: 66772
• KEGG ID: C03113
• MeSH Name: Diisopropylphosphate
• Wikipedia Title: Diisopropylphosphate

CALCULATED PROPERTIES

• Acid pKa: 1.8878149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0693924
• LogD (pH = 7.4): -1.093499
• Log P: 1.2825836
• Molar Refractivity: 41.9513 cm^3
• Polarizability: 17.019445 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true