chempirical

2-Hydroxy-5-chloro-3-nitroacetophenone

C8H6ClNO4CAS 84942-40-5215.59 g/mol

Open in Covalent MOL file
OClN+OO−HO
Aryl halideKetoneNitroPhenol

Properties

Molecular formula
C8H6ClNO4
Molar mass
215.59 g/mol
Exact mass
214.9985 Da
Melting point
133 °C
logP
2.16Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
84942-40-5
SMILES
CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey
IUNBIQBAYUBIFD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3

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Names and synonyms

7 names
  • 5′-Chloro-3′-nitro-2′-hydroxyacetophenone
  • Ethanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)-
  • Acetophenone, 5′-chloro-2′-hydroxy-3′-nitro-
  • 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethanone
  • 2-Acetyl-4-chloro-6-nitrophenol
  • 5′-Chloro-2′-hydroxy-3′-nitroacetophenone
  • 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethan-1-one

Work with 2-Hydroxy-5-chloro-3-nitroacetophenone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2′-Hydroxy-3′-nitroacetophenone28177-69-764 % similar 5,5′-Dichloro-3,3′-dinitro[1,1′-biphenyl]-2,2′-diol10331-57-460 % similar 2,4-Dichloro-6-nitrophenol609-89-259 % similar 2-Amino-4-chloro-6-nitrophenol6358-08-356 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-852 % similar 1-(4-Chloro-3-nitrophenyl)ethanone5465-65-651 % similar 4-Hydroxy-3-nitroacetophenone6322-56-150 % similar 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 2-chloro-4-nitrobenzoate13324-11-3 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-9 4-Nitrobenzyl chloroformate4457-32-3 Methyl 5-chloro-2-nitrobenzoate51282-49-6 Methyl 2-chloro-5-nitrobenzoate6307-82-0

Elsewhere

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