4'-Chloroacetyl(acetanilide)

C10H10ClNO2CAS 140-49-8211.64 g/mol

Open in Covalent MOL file
ONHOCl
Alkyl halideAmideKetone

Properties

Molecular formula
C10H10ClNO2
Molar mass
211.64 g/mol
Exact mass
211.0400 Da
Density
1.348 g/mL
Melting point
212 °C
Flash point
110 °C
Water solubility
< 1 g/L (18.9 °C)
logP
2.07Crippen estimate
Polar surface area
46.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
140-49-8
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)CCl
InChIKey
VMMDOCYDNRLESP-UHFFFAOYSA-N
InChI
InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.91 (d, J = 7.7 Hz, 2H), 7.62 (d, J = 7.7 Hz, 2H), 7.40 (br s, 1H), 4.90 (s, 2H), 2.02 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 191.7, 171.1, 142.7, 132.6, 128.4, 120.4, 57.1, 19.7.
[M + H]+
[M + H]+ Calcd for C10H11ClNO2 212.0473
[M + Na]+
[M + Na]+ Calcd for C10H10ClNNaO2 234.0292
[M − H]−
[M − H]− Calcd for C10H9ClNO2 210.0327
Elemental analysis
Anal. Calcd for C10H10ClNO2: C, 56.75; H, 4.76; N, 6.62.

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Names and synonyms

13 names · show all
  • N-[4-(2-Chloroacetyl)phenyl]acetamide
  • Acetamide, N-[4-(2-chloroacetyl)phenyl]-
  • Acetanilide, 4′-(chloroacetyl)-
  • Acetamide, N-[4-(chloroacetyl)phenyl]-
  • 1-Acetylamino-4-chloroacetylbenzene
  • p-(Acetylamino)phenacyl chloride
  • p-Acetamidophenacyl chloride
  • 1-Acetamido-4-chloroacetylbenzene
  • 4′-(Chloroacetyl)acetanilide
  • 4-Acetamidophenacyl chloride
  • 4-Acetylaminophenacyl chloride
  • NSC 768
  • p-Chloroacetylacetanilide

Reactions

Work with 4'-Chloroacetyl(acetanilide)

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

N,N'-Diacetyl-p-phenylenediamine140-50-160 % similar N-[4-(Chloromethyl)phenyl]acetamide54777-65-058 % similar N-(4-Acetylphenyl)acetamide2719-21-357 % similar N-[4-(2-Chloroacetyl)phenyl]methanesulfonamide64488-52-455 % similar 2-Chloro-1-(4-methylphenyl)ethanone4209-24-954 % similar N-(4-Chlorophenyl)acetamide539-03-754 % similar Acedoben556-08-154 % similar 4-Methylacetanilide103-89-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(4-Chlorophenyl)-3-oxobutanamide101-92-8 N-(2-Chlorophenyl)-3-oxobutanamide93-70-9

Elsewhere

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