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Home > Nitro Compounds > 1384868-07-8
1384868-07-8 | Benzoic acid, 3,4-dihydroxy-2-nitro-, ethyl ester
CAS No: 1384868-07-8 Catalog No: AG00199Q MDL No:
Product Description
Catalog Number:
AG00199Q
Chemical Name:
Benzoic acid, 3,4-dihydroxy-2-nitro-, ethyl ester
CAS Number:
1384868-07-8
Molecular Formula:
C9H9NO6
Molecular Weight:
227.1709
IUPAC Name:
ethyl 3,4-dihydroxy-2-nitrobenzoate
InChI:
InChI=1S/C9H9NO6/c1-2-16-9(13)5-3-4-6(11)8(12)7(5)10(14)15/h3-4,11-12H,2H2,1H3
InChI Key:
CKFZYMBKOJRVIQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(ccc(c1O)O)C(=O)OCC
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.043g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
227.172g/mol
Monoisotopic Mass:
227.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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