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114069-77-1 | Acetamide, N-(4-chlorophenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 114069-77-1 Catalog No: AG000AGV MDL No:
Product Description
Catalog Number:
AG000AGV
Chemical Name:
Acetamide, N-(4-chlorophenyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
114069-77-1
Molecular Formula:
C14H11ClN4O8
Molecular Weight:
398.7121
IUPAC Name:
N-(4-chlorophenyl)acetamide;2,4,6-trinitrophenol
InChI:
InChI=1S/C8H8ClNO.C6H3N3O7/c1-6(11)10-8-4-2-7(9)3-5-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-5H,1H3,(H,10,11);1-2,10H
InChI Key:
JODZQSIGSNCMGH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.CC(=O)Nc1ccc(cc1)Cl
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.027g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.712g/mol
Monoisotopic Mass:
398.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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