Reactive Blue 4
C23H14Cl2N6O8S2
13324-20-4 Copyright (C) 2024 ACS
 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1601    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    9.3360    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2064    8.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   10.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    9.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402   12.0033    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9065   12.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739   11.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102   13.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003    6.6685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    4.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.6685    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
    1.5400    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    2.6673    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    8.0022    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
    1.5400    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.0000    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
    6.9302    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    8.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  9 33  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <cas.rn>
13324-20-4

> <cas.index.name>
2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-

> <molecular.formula>
C23H14Cl2N6O8S2

> <molecular.weight>
637.43

> <density.predicted>
1.861±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-0.872±0.50    Most Acidic Temp: 25 °C

$$$$
