bis(propan-2-yl) {2-[bis(propan-2-yloxy)phosphoryl]ethyl}phosphonate

• ChemBase ID: 295811
• Molecular Formular: C14H32O6P2
• Molecular Mass: 358.347802
• Monoisotopic Mass: 358.167412
• SMILES: CC(C)OP(=O)(CCP(=O)(OC(C)C)OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)CCP(=O)(OC(C)C)OC(C)C)C
• InChI: InChI=1S/C14H32O6P2/c1-11(2)17-21(15,18-12(3)4)9-10-22(16,19-13(5)6)20-14(7)8/h11-14H,9-10H2,1-8H3
• InChIKey: HVINTUFGJARCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) {2-[bis(propan-2-yloxy)phosphoryl]ethyl}phosphonate
• IUPAC Traditional name: diisopropyl 2-(diisopropoxyphosphoryl)ethylphosphonate
• Synonyms: 1,2-Ethylenediphosphonic acid tetraisopropyl ester; Tetraisopropyl 1,2-ethylenediphosphonate; 1,2-亚乙基二磷酸四异丙酯

Database IDs

• CAS Number: 10596-16-4
• EC Number: 234-211-6
• MDL Number: MFCD00082724
• Beilstein Number: 2141061
• PubChem SID: 180681342
• PubChem CID: 605693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.550879
• LogD (pH = 7.4): 2.550879
• Log P: 2.550879
• Molar Refractivity: 87.2334 cm^3
• Polarizability: 35.949764 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37°C
• Boiling Point: 170-171°C/3mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%