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Home > Aldehydes > 116313-85-0
116313-85-0 | Benzaldehyde, 3,4-dihydroxy-5-nitro-
CAS No: 116313-85-0 Catalog No: AG000C74 MDL No:MFCD00871897
Product Description
Catalog Number:
AG000C74
Chemical Name:
Benzaldehyde, 3,4-dihydroxy-5-nitro-
CAS Number:
116313-85-0
Molecular Formula:
C7H5NO5
Molecular Weight:
183.1183
MDL Number:
MFCD00871897
IUPAC Name:
3,4-dihydroxy-5-nitrobenzaldehyde
InChI:
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChI Key:
BBFJODMCHICIAA-UHFFFAOYSA-N
SMILES:
O=Cc1cc(O)c(c(c1)[N+](=O)[O-])O
UNII:
34J6743XV2
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.017g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
183.119g/mol
Monoisotopic Mass:
183.017g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| (E)-Ethyl 2-cyano-3-(3,4-dihydr-oxy-5-nitro-phen-yl)acrylate. | Acta crystallographica. Section E, Structure reports online 20091001 |
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