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116862-22-7 | 2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-7-nitro-
CAS No: 116862-22-7 Catalog No: AG000DCB MDL No:MFCD02660643
Product Description
Catalog Number:
AG000DCB
Chemical Name:
2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-7-nitro-
CAS Number:
116862-22-7
Molecular Formula:
C8H5ClN2O4
Molecular Weight:
228.5893
MDL Number:
MFCD02660643
IUPAC Name:
6-chloro-7-nitro-4H-1,4-benzoxazin-3-one
InChI:
InChI=1S/C8H5ClN2O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3H2,(H,10,12)
InChI Key:
XTFDVLNZVNSPIA-UHFFFAOYSA-N
SMILES:
O=C1COc2c(N1)cc(c(c2)[N+](=O)[O-])Cl
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.994g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.588g/mol
Monoisotopic Mass:
227.994g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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