chempirical

Acetoacetanilide

C10H11NO2CAS 102-01-2177.20 g/mol

Open in Covalent MOL file
OOHN
Ketone

Properties

Molecular formula
C10H11NO2
Molar mass
177.20 g/mol
Exact mass
177.0790 Da
Density
1.26 g/mL (at 20 °C)
Melting point
86 °C
pKa
10.68 (20 °C)
Water solubility
< 1 g/L (21.1 °C)
logP
2.25Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 477 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, P501

Identifiers

CAS number
102-01-2
SMILES
CC(=O)CC(O)=Nc1ccccc1
InChIKey
DYRDKSSFIWVSNM-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)

Weigh it out

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Names and synonyms

19 names · show all
  • Butanamide, 3-oxo-N-phenyl-
  • 3-Oxo-N-phenylbutanamide
  • Acetoacetic anilide
  • α-Acetylacetanilide
  • β-Ketobutyranilide
  • Acetoacetic acid anilide
  • Acetoacetamidobenzene
  • Acetoacetylanilide
  • 1-(Phenylcarbamoyl)-2-propanone
  • α-Acetyl-N-phenylacetamide
  • N-(Acetoacetyl)aniline
  • N-Phenylacetoacetamide
  • 1-(Phenylamino)-1,3-butanedione
  • N-Phenyl-3-oxobutanamide
  • 4-(Phenylamino)-2,4-butanedione
  • Coupler 633
  • NSC 2656
  • 3-Oxo-N-phenylbutyramide
  • N-Phenylacetylacetamide

Reactions

Work with Acetoacetanilide

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-Oxo-N-(phenylmethyl)butanamide882-36-066 % similar 2′-Methylacetoacetanilide93-68-564 % similar N-(2-Chlorophenyl)-3-oxobutanamide93-70-962 % similar N-(Acetoacetyl)anthranilic acid35354-86-061 % similar Acetoacet-o-anisidide92-15-959 % similar β-Oxo-N-phenylbenzenepropanamide959-66-059 % similar N-Methylacetoacetamide20306-75-653 % similar 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid70185-87-452 % similar

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

Same formula

(R)-4-Benzyl-2-oxazolidinone102029-44-7 (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-9 3,5-Dimethoxyphenylacetonitrile13388-75-5 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one139122-19-3 5,6-Dimethoxyindole14430-23-0 (4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone16251-45-9 2,5-Dimethoxyphenylacetonitrile18086-24-3 7-Methoxy-3,4-dihydro-2H-isoquinolin-1-one22246-04-4

Elsewhere

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