di-tert-butyl[5-(di-tert-butylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]phosphane

• ChemBase ID: 140362
• Molecular Formular: C31H48OP2
• Molecular Mass: 498.659742
• Monoisotopic Mass: 498.31803942
• SMILES: CC1(c2cccc(c2Oc2c1cccc2P(C(C)(C)C)C(C)(C)C)P(C(C)(C)C)C(C)(C)C)C
• Canonical SMILES: CC1(C)c2cccc(c2Oc2c1cccc2P(C(C)(C)C)C(C)(C)C)P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H48OP2/c1-27(2,3)33(28(4,5)6)23-19-15-17-21-25(23)32-26-22(31(21,13)14)18-16-20-24(26)34(29(7,8)9)30(10,11)12/h15-20H,1-14H3
• InChIKey: ZEIZANJFJXHMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl[5-(di-tert-butylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]phosphane
• IUPAC Traditional name: di-tert-butyl[5-(di-tert-butylphosphanyl)-9,9-dimethylxanthen-4-yl]phosphane
• Synonyms: 4,5-Bis(di-tert-butylphosphino)-9,9-dimethylxanthene; t-Bu-Xantphos; 9,9-Dimethyl-4,5-bis(di-tert-butylphosphino)xanthene; 4,5-二(二-叔丁基膦)-9,9-二甲基氧杂蒽; 4,5-二(二叔丁基膦)-9,9-二甲基氧杂蒽

Database IDs

• CAS Number: 856405-77-1
• MDL Number: MFCD07781995
• PubChem SID: 162234606; 24884891
• PubChem CID: 16218202

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9547625
• LogD (pH = 7.4): 7.001143
• Log P: 7.0018
• Molar Refractivity: 162.7379 cm^3
• Polarizability: 60.348167 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153-157 °C; 153-157°C

Safety Information

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

Product Information

• Purity: 97%; 99%
• Linear Formula: (C15H12O)(P(C4H9)2)2

DETAILS

Sigma Aldrich - 667196

Packaging
1 g in glass bottle
500 mg in glass bottle