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28905-71-7 | Phenol, methyltrinitro-
CAS No: 28905-71-7 Catalog No: AG002X1U MDL No:
Product Description
Catalog Number:
AG002X1U
Chemical Name:
Phenol, methyltrinitro-
CAS Number:
28905-71-7
Molecular Formula:
C7H5N3O7
Molecular Weight:
243.1305
IUPAC Name:
5-methyl-2,3,4-trinitrophenol
InChI:
InChI=1S/C7H5N3O7/c1-3-2-4(11)6(9(14)15)7(10(16)17)5(3)8(12)13/h2,11H,1H3
InChI Key:
VIGWOECDNBSOGQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c([N+](=O)[O-])c(C)cc(c1[N+](=O)[O-])O
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.013g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.131g/mol
Monoisotopic Mass:
243.013g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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