diethyl (pyrrolidin-1-ylmethyl)phosphonate

• ChemBase ID: 137093
• Molecular Formular: C9H20NO3P
• Molecular Mass: 221.233761
• Monoisotopic Mass: 221.11808014
• SMILES: CCOP(=O)(CN1CCCC1)OCC
• Canonical SMILES: CCOP(=O)(CN1CCCC1)OCC
• InChI: InChI=1S/C9H20NO3P/c1-3-12-14(11,13-4-2)9-10-7-5-6-8-10/h3-9H2,1-2H3
• InChIKey: DOMZGECNJWVKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (pyrrolidin-1-ylmethyl)phosphonate
• IUPAC Traditional name: diethyl pyrrolidin-1-ylmethylphosphonate
• Synonyms: Diethyl pyrrolidinomethylphosphonate; 1-吡咯烷甲基膦酸二乙酯

Database IDs

• CAS Number: 51868-96-3
• EC Number: 257-488-5
• MDL Number: MFCD00040516
• Beilstein Number: 1568834
• PubChem SID: 162231358
• PubChem CID: 103998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.68602186
• LogD (pH = 7.4): 0.92534
• Log P: 1.242474
• Molar Refractivity: 56.5676 cm^3
• Polarizability: 22.806288 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134 °C/10 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 1.064 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H20NO3P