2-Chloro-3′,4′-dihydroxyacetophenone

C₈H₇ClO₃CAS 99-40-1186.59 g/mol

Open in Covalent MOL file

Alkyl halide Ketone Phenol

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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.4% of notifiers
H412 Harmful to aquatic life with long lasting effects12.5% of notifiers

Aggregated from 64 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all

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
2-Chloro-3',4'-dihydroxyacetophenone

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 Protocatechuic acid99-50-352 % similar 2,3'-Dichloroacetophenone21886-56-651 % 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 2-Chloro-4-methoxybenzoic acid21971-21-1 (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-9 3-Chloro-2-methoxybenzoic acid3260-93-3 3-Chloro-4-hydroxyphenylacetic acid33697-81-3

Elsewhere

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