diethyl (2-chloroethyl)phosphonate

• ChemBase ID: 74911
• Molecular Formular: C6H14ClO3P
• Molecular Mass: 200.600321
• Monoisotopic Mass: 200.03690862
• SMILES: P(=O)(OCC)(OCC)CCCl
• Canonical SMILES: ClCCP(=O)(OCC)OCC
• InChI: InChI=1S/C6H14ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
• InChIKey: GMDLEOVIACJWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2-chloroethyl)phosphonate
• IUPAC Traditional name: diethyl 2-chloroethylphosphonate
• Synonyms: Diethyl (2-chloroethyl)phosphonate

Database IDs

• CAS Number: 10419-79-1
• MDL Number: MFCD00010358
• PubChem SID: 162039829
• PubChem CID: 25250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2288978
• LogD (pH = 7.4): 1.2288978
• Log P: 1.2288978
• Molar Refractivity: 45.1069 cm^3
• Polarizability: 18.408426 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C/4mm
• Flash Point: 98°C
• Density: 1.15

Safety Information

• Storage Warning: Harmful/Irritant