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116529-60-3 | Benzoic acid, 2-bromo-3,5-dinitro-
CAS No: 116529-60-3 Catalog No: AG000CPK MDL No:MFCD00458630
Product Description
Catalog Number:
AG000CPK
Chemical Name:
Benzoic acid, 2-bromo-3,5-dinitro-
CAS Number:
116529-60-3
Molecular Formula:
C7H3BrN2O6
Molecular Weight:
291.0125
MDL Number:
MFCD00458630
IUPAC Name:
2-bromo-3,5-dinitrobenzoic acid
InChI:
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
InChI Key:
BBKJKUFARRJPRP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Br
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.917g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.013g/mol
Monoisotopic Mass:
289.917g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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