7-[bis(3,5-dimethylphenyl)phosphanyl]-8-{7-[bis(3,5-dimethylphenyl)phosphanyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 135579
• Molecular Formular: C50H54N2O2P2
• Molecular Mass: 776.923482
• Monoisotopic Mass: 776.36605224
• SMILES: Cc1cc(cc(c1)P(c1ccc2c(c1c1c(ccc3c1OCCN3C)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OCCN2C)c1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCCN(c3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)C)OCCN2C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C50H54N2O2P2/c1-31-19-32(2)24-39(23-31)55(40-25-33(3)20-34(4)26-40)45-13-11-43-49(53-17-15-51(43)9)47(45)48-46(14-12-44-50(48)54-18-16-52(44)10)56(41-27-35(5)21-36(6)28-41)42-29-37(7)22-38(8)30-42/h11-14,19-30H,15-18H2,1-10H3
• InChIKey: NVDNAKSQNFTFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[bis(3,5-dimethylphenyl)phosphanyl]-8-{7-[bis(3,5-dimethylphenyl)phosphanyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-[bis(3,5-dimethylphenyl)phosphanyl]-8-{7-[bis(3,5-dimethylphenyl)phosphanyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl}-4-methyl-2,3-dihydro-1,4-benzoxazine
• Synonyms: Xylyl-Solphos SL-A002-1; (R)-7,7′-Bis[bis(3,5-dimethylphenyl)phosphino]-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); (R)-7,7′-Bis[di(3,5-xylyl)phosphino]-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); Xylyl-Solphos SL-A002-2; (S)-7,7′-Bis[bis(3,5-dimethylphenyl)phosphino]-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); (S)-7,7′-Bis[di(3,5-xylyl)phosphino]-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); (R)-7,7′-双[双(3,5-二甲苯基)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(3,5-二甲苯基)膦]-3,3′,4,4′-四氢-4,4′-二甲基-8,8′-二(2H-1,4-苯并噁嗪); (S)-7,7′-双[双(3,5-二甲苯基)膦]-3,3′,4,4′-四氢-4,4′-二甲基-8,8′-二(2H-1,4-苯并噁嗪); (S)-7,7′-双[二(3,5-二甲苯基)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: 649559-70-6; 649559-69-3
• MDL Number: MFCD08276980
• PubChem SID: 24865384; 24865382; 162229853
• PubChem CID: 11958317

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 13.256025
• LogD (pH = 7.4): 13.256395
• Log P: 13.2564
• Molar Refractivity: 240.4992 cm^3
• Polarizability: 92.54731 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 -175±15°, 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: ≥97%; ≥97.0%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C50H54N2O2P2

DETAILS

Sigma Aldrich - 40653

General description
sold in collaboration with Solvias AG
Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 40654

General description
sold in collaboration with Solvias AG
Packaging
100 mg in glass bottle