COMPOUND: C14702
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Entry
C14702 Compound
Name
1,2-Dinitrobenzene;
o-Dinitrobenzene
Formula
C6H4N2O4
Exact mass
168.0171
Mol weight
168.107
Structure
Mol file
KCF file
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CAS:
528-29-0
PubChem:
17395701
ChEBI:
34053
NIKKAJI:
J1.209B
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KCF data
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ATOM 12
1 C8x C 19.5300 -17.5000
2 C8x C 19.5300 -18.9000
3 C8x C 20.7424 -19.6000
4 C8y C 21.9549 -18.9000
5 C8y C 21.9549 -17.5000
6 C8x C 20.7424 -16.8000
7 N2b N 23.1860 -16.7890 #+
8 N2b N 23.1860 -19.6110 #+
9 O3a O 24.3912 -17.4847 #-
10 O3a O 23.1857 -15.4001
11 O3a O 24.3912 -18.9153 #-
12 O3a O 23.1857 -20.9999
BOND 12
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 4 8 1
9 7 9 1
10 7 10 2
11 8 11 1
12 8 12 2
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