1-(3,4-Dihydro-2(1H)-Isoquinolinyl)-2,2,2-Trifluoroethanone
[CAS# 55649-51-9]

Identification

• Name: 1-(3,4-Dihydro-2(1H)-Isoquinolinyl)-2,2,2-Trifluoroethanone
• Synonyms: 1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone; 1,2,3,4-Tetrahydroisoquinoline, TFA; 2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline #
• Molecular Formula: C₁₁H₁₀F₃NO
• Molecular Weight: 229.20
• CAS Registry Number: 55649-51-9
• SMILES: C1CN(CC2=CC=CC=C21)C(=O)C(F)(F)F
• InChI: 1S/C11H10F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-4H,5-7H2
• InChIKey: DVTYJMQWZHKOTG-UHFFFAOYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 350.5±42.0°C at 760 mmHg (Cal.)
• Flash point: 165.8±27.9°C (Cal.)

References

• (1): Renner et al.. Bioactivity-Guided Mapping and Navigation of Chemical Space, Nature Chemical Biology, 2009