4-Bromo-N-methyl-N-2-propyn-1-ylbenzenemethanamine
C11H12BrN
709-85-3 Copyright (C) 2025 ACS
 13 13  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <cas.rn>
709-85-3

> <ca.index.name>
Benzenemethanamine, 4-bromo-N-methyl-N-2-propyn-1-yl-

> <molecular.formula>
C11H12BrN

> <smiles.canonical>
BrC1=CC=C(C=C1)CN(C)CC#C

> <molecular.weight>
238.12

> <boiling.point.predicted>
287.004±20.00 °C    Press: 760.00 Torr

> <density.predicted>
1.330±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.265±0.50    Most Basic Temp: 25 °C

$$$$
