(1S,2S)-2-(diphenylphosphanyl)-2,3-dihydro-1H-inden-1-amine trifluoroborane hydrofluoride

• ChemBase ID: 301748
• Molecular Formular: C21H21BF4NP
• Molecular Mass: 405.1765138
• Monoisotopic Mass: 405.14407959
• SMILES: B(F)(F)F.c1ccc(cc1)P(c1ccccc1)[C@H]1Cc2ccccc2[C@@H]1N.F
• Canonical SMILES: N[C@@H]1[C@H](Cc2c1cccc2)P(c1ccccc1)c1ccccc1.FB(F)F.F
• InChI: InChI=1S/C21H20NP.BF3.FH/c22-21-19-14-8-7-9-16(19)15-20(21)23(17-10-3-1-4-11-17)18-12-5-2-6-13-18;2-1(3)4;/h1-14,20-21H,15,22H2;;1H/t20-,21-;;/m0../s1
• InChIKey: UBLGWXWLMYWJFN-HRIAXCGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(diphenylphosphanyl)-2,3-dihydro-1H-inden-1-amine trifluoroborane hydrofluoride
• IUPAC Traditional name: (1S,2S)-2-(diphenylphosphanyl)-2,3-dihydro-1H-inden-1-amine boron trifluoride hydrofluoride
• Synonyms: (1S,2S)-2-(Diphenylphosphino)indan-1-aminium tetrafluoroborate; (1S,2S)-1-Ammonio-2-(diphenylphosphino)indane tetrafluoroborate

Database IDs

• MDL Number: MFCD17014002

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1718458
• LogD (pH = 7.4): 2.1355798
• Log P: 4.569
• Molar Refractivity: 97.0855 cm^3
• Polarizability: 38.575516 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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+%