5-Iodoisoquinoline
C9H6IN
58142-99-7 Copyright (C) 2025 ACS
 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0010    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <cas.rn>
58142-99-7

> <ca.index.name>
Isoquinoline, 5-iodo-

> <molecular.formula>
C9H6IN

> <smiles.canonical>
IC1=CC=CC=2C=NC=CC12

> <molecular.weight>
255.06

> <melting.point.experimental>
99-100 °C

> <boiling.point.predicted>
336.790±15.00 °C    Press: 760.00 Torr

> <density.predicted>
1.837±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.483±0.13    Most Basic Temp: 25 °C

$$$$
