1-[bis(pyrrolidin-1-yl)phosphanyl]pyrrolidine

• ChemBase ID: 138023
• Molecular Formular: C12H24N3P
• Molecular Mass: 241.312821
• Monoisotopic Mass: 241.17078441
• SMILES: C1CCN(C1)P(N1CCCC1)N1CCCC1
• Canonical SMILES: C1CCN(C1)P(N1CCCC1)N1CCCC1
• InChI: InChI=1S/C12H24N3P/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15/h1-12H2
• InChIKey: PXFLCAQHOZXYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(pyrrolidin-1-yl)phosphanyl]pyrrolidine
• IUPAC Traditional name: 1-[bis(pyrrolidin-1-yl)phosphanyl]pyrrolidine
• Synonyms: Phosphorous acid tripyrrolidide; Tris(N,N-tetramethylene)phosphorous acid triamide; Tripyrrolidinophosphine; 三(N,N-四亚甲基)磷酰胺; 三吡咯烷膦

Database IDs

• CAS Number: 5666-12-6
• MDL Number: MFCD01863555
• Beilstein Number: 1343311
• PubChem SID: 162232282
• PubChem CID: 10800147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.62333125
• LogD (pH = 7.4): -0.6100856
• Log P: 0.6722
• Molar Refractivity: 71.1392 cm^3
• Polarizability: 27.947762 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.049 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H24N3P