7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(3,5-dimethylphenyl)phosphane

• ChemBase ID: 141852
• Molecular Formular: C49H50P2
• Molecular Mass: 700.868822
• Monoisotopic Mass: 700.33877486
• SMILES: Cc1cc(cc(c1)P(c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)P(c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C49H50P2/c1-31-19-32(2)24-41(23-31)50(42-25-33(3)20-34(4)26-42)45-13-9-11-39-15-17-49(47(39)45)18-16-40-12-10-14-46(48(40)49)51(43-27-35(5)21-36(6)28-43)44-29-37(7)22-38(8)30-44/h9-14,19-30H,15-18H2,1-8H3
• InChIKey: AZSBNBQMIMQOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(3,5-dimethylphenyl)phosphane
• IUPAC Traditional name: 7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(3,5-dimethylphenyl)phosphane
• Synonyms: (R)-(+)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-1,1′-spirobiindane; (R)-(+)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene; (R)-Xyl-SDP; (S)-(-)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-1,1′-spirobiindane; (S)-(-)-7,7′-Bis[di(3,5-dimethylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene; (S)-Xyl-SDP; (R)-7,7′-双[二(3,5-二甲基苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚; (R)-7,7′-双[二(3,5-二甲基苯基羟亚磷基)]-1,1′-螺二氢茚; (S)-7,7′-双[二(3,5-二甲基苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚; (S)-7,7′-双[二(3,5-二甲基苯基羟亚磷基)]-1,1′-螺二氢茚

Database IDs

• CAS Number: 528521-89-3; 917377-75-4
• MDL Number: MFCD08459343
• PubChem SID: 162236086
• PubChem CID: 11309256

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.675
• LogD (pH = 7.4): 14.675
• Log P: 14.675
• Molar Refractivity: 233.2507 cm^3
• Polarizability: 85.55407 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Optical Rotation: [α]22/D +64.0, c = 1 in chloroform; [α]22/D -62.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C49H50P2

DETAILS

Sigma Aldrich - 700843

Packaging
50 mg in glass bottle

Sigma Aldrich - 700851

Packaging
50 mg in glass bottle