7-(diphenylphosphanyl)-8-[7-(diphenylphosphanyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 134900
• Molecular Formular: C42H38N2O2P2
• Molecular Mass: 664.710842
• Monoisotopic Mass: 664.24085173
• SMILES: CN1CCOc2c1ccc(c2c1c(ccc2c1OCCN2C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCOc2c1ccc(c2c1c2OCCN(c2ccc1P(c1ccccc1)c1ccccc1)C)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H38N2O2P2/c1-43-27-29-45-41-35(43)23-25-37(47(31-15-7-3-8-16-31)32-17-9-4-10-18-32)39(41)40-38(26-24-36-42(40)46-30-28-44(36)2)48(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26H,27-30H2,1-2H3
• InChIKey: KSYUVEBIHJNKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diphenylphosphanyl)-8-[7-(diphenylphosphanyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-(diphenylphosphanyl)-8-[7-(diphenylphosphanyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• Synonyms: (S)-7,7′-Bis(diphenylphosphino)-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); Solphos SL-A001-1; (R)-7,7′-Bis(diphenylphosphino)-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); (S)-7,7′-双(二苯基膦)-3,3′,4,4′-四氢-4,4′-二甲基-8,8′-二(2H-1,4-苯并噁嗪); (R)-7,7′-双(二苯基膦)-3,3′,4,4′-四氢-4,4′-二甲基-8,8′-二(2H-1,4-苯并噁嗪)

Database IDs

• CAS Number: 649559-67-1; 649559-68-2
• MDL Number: MFCD06658120
• PubChem SID: 24865380; 24865381; 162229176
• PubChem CID: 11479388

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.518424
• LogD (pH = 7.4): 9.518795
• Log P: 9.5188
• Molar Refractivity: 200.1696 cm^3
• Polarizability: 78.41877 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +137±10°, c = 0.5 in chloroform; [α]20/D -137±10°, c = 0.5 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95.0%; ≥95.0% (CHN)
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C42H38N2O2P2

DETAILS

Sigma Aldrich - 40651

General description
sold in collaboration with Solvias AG

Sigma Aldrich - 40652

General description
sold in collaboration with Solvias AG