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Home > Nitro Compounds > 478041-21-3
478041-21-3 | 1-[4-(4-nitro-1H-1,2,3-triazol-1-yl)phenyl]ethan-1-one
CAS No: 478041-21-3 Catalog No: AG00ITN9 MDL No:MFCD02186228
Product Description
Catalog Number:
AG00ITN9
Chemical Name:
1-[4-(4-nitro-1H-1,2,3-triazol-1-yl)phenyl]ethan-1-one
CAS Number:
478041-21-3
Molecular Formula:
C10H8N4O3
Molecular Weight:
232.1955
MDL Number:
MFCD02186228
IUPAC Name:
1-[4-(4-nitrotriazol-1-yl)phenyl]ethanone
InChI:
InChI=1S/C10H8N4O3/c1-7(15)8-2-4-9(5-3-8)13-6-10(11-12-13)14(16)17/h2-6H,1H3
InChI Key:
BIJZZUVUMDOQRQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1nnn(c1)c1ccc(cc1)C(=O)C
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.06g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.199g/mol
Monoisotopic Mass:
232.06g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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