7'-[bis(4-methylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(4-methylphenyl)phosphane

• ChemBase ID: 142468
• Molecular Formular: C45H42P2
• Molecular Mass: 644.762502
• Monoisotopic Mass: 644.2761746
• SMILES: Cc1ccc(cc1)P(c1ccc(cc1)C)c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)P(c1cccc2c1C1(CC2)CCc2c1c(ccc2)P(c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C45H42P2/c1-31-11-19-37(20-12-31)46(38-21-13-32(2)14-22-38)41-9-5-7-35-27-29-45(43(35)41)30-28-36-8-6-10-42(44(36)45)47(39-23-15-33(3)16-24-39)40-25-17-34(4)18-26-40/h5-26H,27-30H2,1-4H3
• InChIKey: VLIOMJFCGWZUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-[bis(4-methylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(4-methylphenyl)phosphane
• IUPAC Traditional name: 7'-[bis(4-methylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-7-ylbis(4-methylphenyl)phosphane
• Synonyms: (R)-(+)-7,7′-Bis[di(4-methylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene; (R)-7,7′-Bis[di(p-methylphenyl)phosphino]-1,1′-spirobiindane; (R)-Tol-SDP; (S)-(-)-7,7′-Bis[di(4-methylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobiindene; (S)-(-)-7,7′-Bis[di(p-methylphenyl)phosphino]-1,1′-spirobiindane; (S)-Tol-SDP; (R)-(+)-7,7′-双[二(4-甲苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚; (R)-7,7′-双[二(对甲基苯基)膦基]-1,1′-螺二氢茚; (S)-(-)-7,7′-双[二(4-甲苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚; (S)-(-)-7,7′-双[二(对甲苯基)膦基]-1,1′-螺二氢茚

Database IDs

• CAS Number: 817176-80-0; 528521-87-1
• MDL Number: MFCD08459345
• PubChem SID: 162236697
• PubChem CID: 11228525

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.8062
• LogD (pH = 7.4): 12.8062
• Log P: 12.8062
• Molar Refractivity: 213.0859 cm^3
• Polarizability: 78.49053 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154-161 °C; 156-161 °C
• Optical Rotation: [α]22/D +220°, c = 0.5 in methylene chloride; [α]22/D -206°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C45H42P2

DETAILS

Sigma Aldrich - 700835

Packaging
50 mg in glass bottle

Sigma Aldrich - 700827

Packaging
50 mg in glass bottle