bis(propan-2-yl) (2-chloroethyl)phosphonate

• ChemBase ID: 74964
• Molecular Formular: C8H18ClO3P
• Molecular Mass: 228.653481
• Monoisotopic Mass: 228.06820875
• SMILES: P(=O)(OC(C)C)(OC(C)C)CCCl
• Canonical SMILES: ClCCP(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C8H18ClO3P/c1-7(2)11-13(10,6-5-9)12-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: UCSODMVCOIWLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (2-chloroethyl)phosphonate
• IUPAC Traditional name: diisopropyl 2-chloroethylphosphonate
• Synonyms: Diisopropyl-(2-chloroethyl)-phosphonate

Database IDs

• MDL Number: MFCD03411199
• PubChem SID: 162039882
• PubChem CID: 2773757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0498867
• LogD (pH = 7.4): 2.0498867
• Log P: 2.0498867
• Molar Refractivity: 53.9445 cm^3
• Polarizability: 22.045979 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true