bis[2-(diphenylphosphanyl)ethyl][(1S)-1-phenylethyl]amine

• ChemBase ID: 152596
• Molecular Formular: C36H37NP2
• Molecular Mass: 545.633202
• Monoisotopic Mass: 545.24012345
• SMILES: C[C@@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37NP2/c1-31(32-17-7-2-8-18-32)37(27-29-38(33-19-9-3-10-20-33)34-21-11-4-12-22-34)28-30-39(35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,31H,27-30H2,1H3/t31-/m0/s1
• InChIKey: ZVNAHLJBPYKGBV-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-(diphenylphosphanyl)ethyl][(1S)-1-phenylethyl]amine
• IUPAC Traditional name: bis[2-(diphenylphosphanyl)ethyl][(1S)-1-phenylethyl]amine
• Synonyms: (S)-(-)-N,N-Bis(2-diphenylphosphinoethyl)-α-methylbenzylamine; (S)-(-)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine; (S)-(-)-N,N-双(2-二苯基膦乙基)-α-甲基苄胺; (S)-(-)-N,N-双(2-二苯基膦乙基)-1-苯乙胺

Database IDs

• CAS Number: 81510-19-2
• MDL Number: MFCD00233840
• Beilstein Number: 4608384
• PubChem SID: 162246741; 24848898
• PubChem CID: 12743567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1755357
• LogD (pH = 7.4): 5.7575994
• Log P: 8.9816
• Molar Refractivity: 168.8833 cm^3
• Polarizability: 66.90788 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -4.5±0.7°, c = 1% in acetone

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 3

Product Information

• Purity: ≥98.0% (CHN)
• Empirical Formula (Hill Notation): C36H37NP2

DETAILS

Sigma Aldrich - 14827

Packaging
500 mg in glass bottle