2,6-bis[(di-tert-butylphosphanyl)methyl]pyridine

• ChemBase ID: 144430
• Molecular Formular: C23H43NP2
• Molecular Mass: 395.541742
• Monoisotopic Mass: 395.28707364
• SMILES: CC(C)(C)P(Cc1cccc(n1)CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)Cc1cccc(n1)CP(C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C23H43NP2/c1-20(2,3)25(21(4,5)6)16-18-14-13-15-19(24-18)17-26(22(7,8)9)23(10,11)12/h13-15H,16-17H2,1-12H3
• InChIKey: NJQAVBPPWNSBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(di-tert-butylphosphanyl)methyl]pyridine
• IUPAC Traditional name: 2,6-bis[(di-tert-butylphosphanyl)methyl]pyridine
• Synonyms: 2,6-Bis(di-tert-butylphosphinomethyl)pyridine

Database IDs

• CAS Number: 338800-13-8
• MDL Number: MFCD10565623
• PubChem SID: 162238645
• PubChem CID: 11157260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0942879
• LogD (pH = 7.4): 3.518403
• Log P: 4.0151
• Molar Refractivity: 129.3887 cm^3
• Polarizability: 48.059116 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C
• Flash Point: 152.6 °F; 67 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 14/15-36/37/38
• Safety Statements: 26-36/37/39-43
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H261-H315-H319-H335
• GHS Precautionary statements: P231 + P232-P261-P305 + P351 + P338-P422
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C23H43NP2

DETAILS

Sigma Aldrich - 736589

Packaging
1 g in glass bottle
250 mg in glass bottle