di-tert-butyl({3-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane

• ChemBase ID: 140836
• Molecular Formular: C24H44P2
• Molecular Mass: 394.553682
• Monoisotopic Mass: 394.29182467
• SMILES: CC(C)(C)P(Cc1cccc(c1)CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)Cc1cccc(c1)CP(C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C24H44P2/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12/h13-16H,17-18H2,1-12H3
• InChIKey: VNLHPVUKSKTUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl({3-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane
• IUPAC Traditional name: di-tert-butyl({3-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane
• Synonyms: PCP pincer; 1,3-Bis(di-tert-butylphosphinomethyl)benzene; PCP 螯合剂; 1,3-双(二叔丁基膦甲基)苯

Database IDs

• CAS Number: 149968-36-5
• MDL Number: MFCD01630850
• PubChem SID: 162235074
• PubChem CID: 4188717

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.552368
• LogD (pH = 7.4): 4.5787115
• Log P: 5.4564
• Molar Refractivity: 132.3932 cm^3
• Polarizability: 48.991207 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-75 °C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H4[CH2P[C(CH3)]2]2

DETAILS

Sigma Aldrich - 702013

Packaging
2 g in glass bottle
500 mg in glass bottle