[(2S)-2-azaniumyl-2-phenylethyl]diphenylphosphane; tetrafluoroboranuide

• ChemBase ID: 301370
• Molecular Formular: C20H21BF4NP
• Molecular Mass: 393.1658138
• Monoisotopic Mass: 393.14407959
• SMILES: F[B-](F)(F)F.c1(ccccc1)P(C[C@H](c1ccccc1)[NH3+])c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.[NH3+][C@@H](c1ccccc1)CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20NP.BF4/c21-20(17-10-4-1-5-11-17)16-22(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2-1(3,4)5/h1-15,20H,16,21H2;/q;-1/p+1/t20-;/m1./s1
• InChIKey: HMBFUKKLLACOLL-VEIFNGETSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-azaniumyl-2-phenylethyl]diphenylphosphane; tetrafluoroboranuide
• IUPAC Traditional name: [(2S)-2-ammonio-2-phenylethyl]diphenylphosphane tetrafluoroborate
• Synonyms: (S)-2-(Diphenylphosphino)-1-phenylethylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17014008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.1587968
• LogD (pH = 7.4): 2.1520517
• Log P: 4.5519
• Molar Refractivity: 105.4263 cm^3
• Polarizability: 37.47072 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

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+%