di-tert-butyl({2-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane

• ChemBase ID: 141903
• Molecular Formular: C24H44P2
• Molecular Mass: 394.553682
• Monoisotopic Mass: 394.29182467
• SMILES: CC(C)(C)P(Cc1ccccc1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)Cc1ccccc1CP(C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C24H44P2/c1-21(2,3)25(22(4,5)6)17-19-15-13-14-16-20(19)18-26(23(7,8)9)24(10,11)12/h13-16H,17-18H2,1-12H3
• InChIKey: SFCNPIUDAIFHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl({2-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane
• IUPAC Traditional name: di-tert-butyl({2-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane
• Synonyms: 1,2-Bis(di-tert-butylphosphinomethyl)benzene; 1,2-双(二叔丁基膦甲基)苯

Database IDs

• CAS Number: 121954-50-5
• MDL Number: MFCD03094573
• PubChem SID: 162236136; 24882466
• PubChem CID: 4683191

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.552411
• LogD (pH = 7.4): 4.5818076
• Log P: 5.4564
• Molar Refractivity: 132.3932 cm^3
• Polarizability: 48.99121 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H4[CH2P[C(CH3)2]2]

DETAILS

Sigma Aldrich - 631922

Packaging
1, 5 g in glass bottle