{4-chloro-2-[3-chloro-6-(diphenylphosphanyl)-2-methoxyphenyl]-3-methoxyphenyl}diphenylphosphane

• ChemBase ID: 152065
• Molecular Formular: C38H30Cl2O2P2
• Molecular Mass: 651.497122
• Monoisotopic Mass: 650.10980882
• SMILES: COc1c(ccc(c1c1c(ccc(c1OC)Cl)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)Cl
• Canonical SMILES: COc1c(Cl)ccc(c1c1c(OC)c(Cl)ccc1P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H30Cl2O2P2/c1-41-37-31(39)23-25-33(43(27-15-7-3-8-16-27)28-17-9-4-10-18-28)35(37)36-34(26-24-32(40)38(36)42-2)44(29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-26H,1-2H3
• InChIKey: GCBRCSSVOVNEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-2-[3-chloro-6-(diphenylphosphanyl)-2-methoxyphenyl]-3-methoxyphenyl}diphenylphosphane
• IUPAC Traditional name: {4-chloro-2-[3-chloro-6-(diphenylphosphanyl)-2-methoxyphenyl]-3-methoxyphenyl}diphenylphosphane
• Synonyms: (R)-(-)-Cl-MeO-BIPHEP; (-)-(5,5′-Dichloro-6,6′-dimethoxy-1,1′-biphenyl)-2,2′-diyl-bis(diphenylphosphine); (-)-2,2′-Bis(diphenylphosphino)-5,5′-dichloro-6,6′-dimethoxy-1,1′-biphenyl; (S)-(-)-Cl-MeO-BIPHEP; (S)-(-)-5,5′-Dichloro-2,2′-bis(diphenylphosphino)-6,6′-dimethoxy-1,1′-biphenyl; (S)-(+)-Cl-MeO-BIPHEP; (+)-(5,5′-Dichloro-6,6′-dimethoxy-1,1′-biphenyl)-2,2′-diyl-bis(diphenylphosphine); (+)-2,2′-Bis(diphenylphosphino)-5,5′-dichloro-6,6′-dimethoxy-1,1′-biphenyl; (R)-(+)-Cl-MeO-BIPHEP; (R)-(+)-5,5′-Dichloro-2,2′-bis(diphenylphosphino)-6,6′-dimethoxy-1,1′-biphenyl; (-)-(5,5′-二氯-6,6′-二甲氧基-1,1′-联苯基)-2,2′-二基-双(二苯基膦); (-)-2,2′-双(二苯基膦)-5,5′-二氯-6,6′-二甲氧基-1,1′-联苯; (R)-(-)-5,5′-二氯-2,2′-双(二苯基膦)-6,6′-二甲氧基-1,1′-联苯; (+)-(5,5′-二氯-6,6′-二甲氧基-1,1′-联苯基)-2,2′-二基-双(二苯基膦); (+)-2,2′-双(二苯基膦)-5,5′-二氯-6,6′-二甲氧基-1,1′-联苯; (S)-(+)-5,5′-二氯-2,2′-双(二苯基膦)-6,6′-二甲氧基-1,1′-联苯

Database IDs

• CAS Number: 185913-98-8; 185913-97-7
• MDL Number: MFCD03426987
• PubChem SID: 162246210; 24890345; 24887064
• PubChem CID: 5165044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.3816
• LogD (pH = 7.4): 10.3816
• Log P: 10.3816
• Molar Refractivity: 184.86 cm^3
• Polarizability: 73.93041 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +59±4°, c = 1% in chloroform; [α]20/D -59.0±4°, c = 1% in chloroform

Safety Information

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

Product Information

• Purity: ≥95.0% (H-NMR); ≥97.0% (H-NMR)
• Empirical Formula (Hill Notation): C38H30Cl2O2P2

DETAILS

Sigma Aldrich - 96738

Other Notes
Transition metal complexes are used as catalysts for asymmetric hydrogenation; Eur Pat Appl 749973, 1995 (20.06.1995); Eur Pat Appl 1160237 (18.05.2001).1
Packaging
250 mg in glass bottle
Legal Information
produced by Bayer

Sigma Aldrich - 76854

Packaging
1 g in poly tube
Legal Information
produced by Bayer