CAS 1450-76-6 | Ethanone, 1-(2-hydroxy-5-nitrophenyl)- | CAS Number 1450-76-6

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1450-76-6 | Ethanone, 1-(2-hydroxy-5-nitrophenyl)-

CAS No: 1450-76-6 Catalog No: AG001KG9 MDL No:MFCD00463816

Product Description

Catalog Number:

AG001KG9

Chemical Name:

Ethanone, 1-(2-hydroxy-5-nitrophenyl)-

CAS Number:

1450-76-6

Molecular Formula:

C8H7NO4

Molecular Weight:

181.1455

MDL Number:

MFCD00463816

IUPAC Name:

1-(2-hydroxy-5-nitrophenyl)ethanone

InChI:

InChI=1S/C8H7NO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3

InChI Key:

LNCBPUWMGYOISS-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1ccc(c(c1)C(=O)C)O

UNII:

GAB9X531N3

NSC Number:

64461

Properties

Complexity:

223

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

181.038g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

181.147g/mol

Monoisotopic Mass:

181.038g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8

Literature

Title	Journal
New benzofuran derivatives as an antioxidant agent.	Indian journal of pharmaceutical sciences 20100101
X-N charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanone.	Organic & biomolecular chemistry 20030407