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Home > Nitro Compounds > 205680-84-8
205680-84-8 | Benzoic acid, 3-(1-formyl-2-oxoethyl)-4-nitro-, hydrate (1:1)
CAS No: 205680-84-8 Catalog No: AG002A9R MDL No:
Product Description
Catalog Number:
AG002A9R
Chemical Name:
Benzoic acid, 3-(1-formyl-2-oxoethyl)-4-nitro-, hydrate (1:1)
CAS Number:
205680-84-8
Molecular Formula:
C10H9NO7
Molecular Weight:
255.1810
IUPAC Name:
3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid;hydrate
InChI:
InChI=1S/C10H7NO6.H2O/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17;/h1-5,7H,(H,14,15);1H2
InChI Key:
SWNCDLAMOWGSKH-UHFFFAOYSA-N
SMILES:
O=CC(c1cc(ccc1[N+](=O)[O-])C(=O)O)C=O.O
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.038g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.182g/mol
Monoisotopic Mass:
255.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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