[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]diphenylphosphane; tetrafluoroboranuide

• ChemBase ID: 301501
• Molecular Formular: C26H25BF4NP
• Molecular Mass: 469.2617738
• Monoisotopic Mass: 469.17537972
• SMILES: F[B-](F)(F)F.c1(ccccc1)P([C@@H]([C@@H](c1ccccc1)[NH3+])c1ccccc1)c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.[NH3+][C@@H]([C@H](P(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24NP.BF4/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1(3,4)5/h1-20,25-26H,27H2;/q;-1/p+1/t25-,26-;/m1./s1
• InChIKey: VCXXYLCJWHJFSW-JUJAXGASSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R)-2-azaniumyl-1,2-diphenylethyl]diphenylphosphane; tetrafluoroboranuide
• IUPAC Traditional name: [(1R,2R)-2-ammonio-1,2-diphenylethyl]diphenylphosphane tetrafluoroborate
• Synonyms: (1R,2R)-2-Diphenylphosphino-1,2-diphenylethylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17013997

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9750051
• LogD (pH = 7.4): 3.9966588
• Log P: 6.3639
• Molar Refractivity: 129.6813 cm^3
• Polarizability: 47.111137 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%