(1S)-1-[2-(diphenylphosphanyl)phenyl]ethan-1-aminium; tetrafluoroboranuide

• ChemBase ID: 301561
• Molecular Formular: C20H21BF4NP
• Molecular Mass: 393.1658138
• Monoisotopic Mass: 393.14407959
• SMILES: F[B-](F)(F)F.c1(ccccc1)P(c1c(cccc1)[C@H](C)[NH3+])c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.C[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)[NH3+]
• InChI: InChI=1S/C20H20NP.BF4/c1-16(21)19-14-8-9-15-20(19)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18;2-1(3,4)5/h2-16H,21H2,1H3;/q;-1/p+1/t16-;/m0./s1
• InChIKey: VKZSYHSYRNMXNH-NTISSMGPSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2-(diphenylphosphanyl)phenyl]ethan-1-aminium; tetrafluoroboranuide
• IUPAC Traditional name: (1S)-1-[2-(diphenylphosphanyl)phenyl]ethanaminium tetrafluoroborate
• Synonyms: (S)-1-[2-(Diphenylphosphino)phenyl]ethylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17014006

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.3560939
• LogD (pH = 7.4): 2.761024
• Log P: 4.6369
• Molar Refractivity: 105.8079 cm^3
• Polarizability: 37.460747 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 4
• 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+%