(1S)-1-[2-(diphenylphosphanyl)phenyl]ethan-1-amine

• ChemBase ID: 301216
• Molecular Formular: C20H20NP
• Molecular Mass: 305.353261
• Monoisotopic Mass: 305.13333628
• SMILES: C[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)N
• Canonical SMILES: C[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C20H20NP/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/h2-16H,21H2,1H3/t16-/m0/s1
• InChIKey: KPFJIPHGQGHIMM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2-(diphenylphosphanyl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(diphenylphosphanyl)phenyl]ethanamine
• Synonyms: (S)-(-)-1-[2-(Diphenylphosphino)phenyl]ethylamine

Database IDs

• CAS Number: 913196-43-7
• MDL Number: MFCD17013987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3560939
• LogD (pH = 7.4): 2.761024
• Log P: 4.6369
• Molar Refractivity: 94.5151 cm^3
• Polarizability: 37.546455 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-81°C
• Optical Rotation: -55 (c=0.5 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97+%