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Home > Nitro Compounds > 886493-44-3
886493-44-3 | (7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-p-tolyl-methanol
CAS No: 886493-44-3 Catalog No: AG01EY87 MDL No:
Product Description
Catalog Number:
AG01EY87
Chemical Name:
(7-Nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-p-tolyl-methanol
CAS Number:
886493-44-3
Molecular Formula:
C16H15NO5
Molecular Weight:
301.2940
IUPAC Name:
(4-methylphenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
InChI:
InChI=1S/C16H15NO5/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(22-7-6-21-14)9-13(12)17(19)20/h2-5,8-9,16,18H,6-7H2,1H3
InChI Key:
OHKOSWXVSUSCPR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(c1cc2OCCOc2cc1[N+](=O)[O-])O
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.095g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.298g/mol
Monoisotopic Mass:
301.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
84.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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