CAS
3405-42-3 Purity
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3405-42-3 Purity
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Specification
The molecular formula is C6H4ClN3O4.
The molecular weight is 217.57 g/mol.
The IUPAC name is 2-chloro-4,6-dinitroaniline.
The InChI is InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2.
The InChIKey is LHRIICYSGQGXSX-UHFFFAOYSA-N.
The canonical SMILES is C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)[N+](=O)[O-].
The CAS number is 3531-19-9.
It has 1 hydrogen bond donor count.
It has 5 hydrogen bond acceptor counts.
The topological polar surface area is 118Ų.