bis(2-chloroethyl) phosphonate

• ChemBase ID: 81120
• Molecular Formular: C4H9Cl2O3P
• Molecular Mass: 206.992221
• Monoisotopic Mass: 205.96663614
• SMILES: P(=O)(OCCCl)OCCCl
• Canonical SMILES: ClCCOP(=O)OCCCl
• InChI: InChI=1S/C4H9Cl2O3P/c5-1-3-8-10(7)9-4-2-6/h10H,1-4H2
• InChIKey: JVEYFMWXKWGBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl) phosphonate
• IUPAC Traditional name: bis(2-chloroethyl) phosphonate
• Synonyms: di(2-chloroethyl) phosphonate

Database IDs

• MDL Number: MFCD00052422
• PubChem SID: 162068239
• PubChem CID: 6336390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4132
• LogD (pH = 7.4): 1.4132
• Log P: 1.4132
• Molar Refractivity: 40.2233 cm^3
• Polarizability: 16.736671 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true