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Home > Nitro Compounds > 96955-62-3
96955-62-3 | 1,3-Dinitrodibenzo[b,f]oxepine
CAS No: 96955-62-3 Catalog No: AG00J9JN MDL No:MFCD01571842
Product Description
Catalog Number:
AG00J9JN
Chemical Name:
1,3-Dinitrodibenzo[b,f]oxepine
CAS Number:
96955-62-3
Molecular Formula:
C14H8N2O5
Molecular Weight:
284.2237
MDL Number:
MFCD01571842
IUPAC Name:
2,4-dinitrobenzo[b][1]benzoxepine
InChI:
InChI=1S/C14H8N2O5/c17-15(18)10-7-12(16(19)20)11-6-5-9-3-1-2-4-13(9)21-14(11)8-10/h1-8H
InChI Key:
NOHKLRGEWUCJIL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc2c1C=Cc1c(O2)cccc1)[N+](=O)[O-]
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.043g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
284.227g/mol
Monoisotopic Mass:
284.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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