chempirical

2-Chloro-3′,4′-dihydroxyacetophenone

C8H7ClO3CAS 99-40-1186.59 g/mol

Open in Covalent MOL file
OClOHOH
Alkyl halideKetonePhenol

Properties

Molecular formula
C8H7ClO3
Molar mass
186.59 g/mol
Exact mass
186.0084 Da
Melting point
173 °C (decomposes)
logP
1.52Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
99-40-1
SMILES
O=C(CCl)c1ccc(O)c(O)c1
InChIKey
LWTJEJCZJFZKEL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

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Names and synonyms

12 names
  • Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)-
  • Acetophenone, 2-chloro-3′,4′-dihydroxy-
  • Acetophenone, α-chloro-3,4-dihydroxy-
  • 2-Chloro-1-(3,4-dihydroxyphenyl)ethanone
  • 3,4-Dihydroxyphenacyl chloride
  • α-Chloro-3′,4′-dihydroxyacetophenone
  • 1-Chloroacetyl-3,4-dihydroxybenzene
  • 2-Chloro-1-(3,4-dihydroxyphenyl)-1-ethanone
  • 4-(Chloroacetyl)catechol
  • NSC 13905
  • NSC 17869
  • 3,4-Dihydroxy-α-chloroacetophenone

Work with 2-Chloro-3′,4′-dihydroxyacetophenone

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

3′,4′-Dihydroxypropiophenone7451-98-164 % similar 2-Chloro-1-(4-hydroxyphenyl)ethanone6305-04-059 % similar 2-Chloro-1-(3,4-dichlorophenyl)ethanone42981-08-856 % similar 2-Chloro-1-(3,4-difluorophenyl)ethanone51336-95-954 % similar α-Methylamino-3′,4′-dihydroxyacetophenone hydrochloride62-13-554 % similar 2,4′-Dichloroacetophenone937-20-252 % similar 3′,4′-Dihydroxyacetophenone1197-09-750 % similar 1-(4-Bromophenyl)-2-chloroethanone4209-02-350 % similar

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

Same formula

2-Chloromandelic acid10421-85-9 4-Chlorophenoxyacetic acid122-88-3 3-Chloromandelic acid16273-37-3 3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-0 3-Chloro-2-methoxybenzoic acid3260-93-3 3-Chloro-4-hydroxyphenylacetic acid33697-81-3 5-Chloro-2-methoxybenzoic acid3438-16-2 3-Chloro-4-methoxybenzoic acid37908-96-6

Elsewhere

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