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52791-03-4 | Methyl 7-Nitro-1,4-benzodioxane-6-carboxylate
CAS No: 52791-03-4 Catalog No: AG00358H MDL No:MFCD18432414
Product Description
Catalog Number:
AG00358H
Chemical Name:
Methyl 7-Nitro-1,4-benzodioxane-6-carboxylate
CAS Number:
52791-03-4
Molecular Formula:
C10H9NO6
Molecular Weight:
239.1816
MDL Number:
MFCD18432414
IUPAC Name:
methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
InChI:
InChI=1S/C10H9NO6/c1-15-10(12)6-4-8-9(17-3-2-16-8)5-7(6)11(13)14/h4-5H,2-3H2,1H3
InChI Key:
LJOUDGUKJXHDQH-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc2OCCOc2cc1[N+](=O)[O-]
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.183g/mol
Monoisotopic Mass:
239.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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