(2-{2-[bis(3,5-dimethylphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,5-dimethylphenyl)phosphane

• ChemBase ID: 141537
• Molecular Formular: C46H48O2P2
• Molecular Mass: 694.819642
• Monoisotopic Mass: 694.31295404
• SMILES: Cc1cc(cc(c1)P(c1cccc(c1c1c(cccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OC)OC)c1cc(cc(c1)C)C)C
• Canonical SMILES: COc1cccc(c1c1c(OC)cccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C46H48O2P2/c1-29-17-30(2)22-37(21-29)49(38-23-31(3)18-32(4)24-38)43-15-11-13-41(47-9)45(43)46-42(48-10)14-12-16-44(46)50(39-25-33(5)19-34(6)26-39)40-27-35(7)20-36(8)28-40/h11-28H,1-10H3
• InChIKey: IMUHNRWTDUVXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[bis(3,5-dimethylphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,5-dimethylphenyl)phosphane
• IUPAC Traditional name: (2-{2-[bis(3,5-dimethylphenyl)phosphanyl]-6-methoxyphenyl}-3-methoxyphenyl)bis(3,5-dimethylphenyl)phosphane
• Synonyms: (R)-3,5-Xyl-MeOBIPHEP; SL-A120-1; (R)-2,2′-Bis[bis(3,5-dimethyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (R)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,5-dimethylphenyl)phosphine]; (S)-3,5-Xyl-MeOBIPHEP; SL-A120-2; (S)-2,2′-Bis[bis(3,5-dimethyl)phosphino]-6,6′-dimethoxy-1,1′-biphenyl; (S)-(6,6′-Dimethoxybiphenyl-2,2′-diyl)bis[bis(3,5-dimethylphenyl)phosphine]; (S)-(6,6′-二甲氧基联苯-2,2′-二基)二[双(3,5-二甲基苯基)膦]; (R)-2,2′-二[双(3,5-二甲基)膦]-6,6′-二甲氧基-1,1′-联苯; (R)-(6,6′-二甲氧基联苯-2,2′-二基)二[双(3,5-二甲基苯基)膦]; (S)-2,2′-二[双(3,5-二甲基)膦]-6,6′-二甲氧基-1,1′-联苯

Database IDs

• CAS Number: 394248-45-4; 362634-22-8
• MDL Number: MFCD09753009
• PubChem SID: 162235771
• PubChem CID: 11227787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.0832
• LogD (pH = 7.4): 13.0832
• Log P: 13.0832
• Molar Refractivity: 215.58 cm^3
• Polarizability: 84.41927 Å^3
• Polar Surface Area: 18.46 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

• Purity: ≥97%; ≥97% (CHN)
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C46H48O2P2

DETAILS

Sigma Aldrich - 29517

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Atropisomeric MeOBIPHEP ligands

Sigma Aldrich - 29516

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle
Application
Atropisomeric MeOBIPHEP ligands