p-Nitrophenyl β-D-glucopyranoside
C12H15NO8
2492-87-7 Copyright (C) 2023 ACS
 21 22  0  0  1  0  0  0  0  0999 V2000
    5.3348    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    2.3100    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
   12.0032    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3337    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 16  1  0  0  0  0
 11  2  1  1  0  0  0
 13  3  1  6  0  0  0
  4  5  1  0  0  0  0
 14  4  1  6  0  0  0
 15  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <cas.rn>
2492-87-7

> <cas.index.name>
β-D-Glucopyranoside, 4-nitrophenyl

> <molecular.formula>
C12H15NO8

> <molecular.weight>
301.25

> <melting.point.experimental>
165-168 °C

> <boiling.point.predicted>
582.2±50.0 °C    Press: 760 Torr

> <density.predicted>
1.599±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
12.55±0.70    Most Acidic Temp: 25 °C

$$$$
