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Home > Nitro Compounds > 886493-96-5
886493-96-5 | 1-(7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-phenyl-ethanone
CAS No: 886493-96-5 Catalog No: AG01EY8R MDL No:
Product Description
Catalog Number:
AG01EY8R
Chemical Name:
1-(7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-phenyl-ethanone
CAS Number:
886493-96-5
Molecular Formula:
C16H13NO5
Molecular Weight:
299.2781
IUPAC Name:
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylethanone
InChI:
InChI=1S/C16H13NO5/c18-14(8-11-4-2-1-3-5-11)12-9-15-16(22-7-6-21-15)10-13(12)17(19)20/h1-5,9-10H,6-8H2
InChI Key:
PSBGYMSEIAQPFO-UHFFFAOYSA-N
SMILES:
O=C(c1cc2OCCOc2cc1[N+](=O)[O-])Cc1ccccc1
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.079g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.282g/mol
Monoisotopic Mass:
299.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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