Chloroacetanilide

C8H8ClNOCAS 587-65-5169.61 g/mol

Open in Covalent MOL file
NHOCl
Alkyl halideAmide

Properties

Molecular formula
C8H8ClNO
Molar mass
169.61 g/mol
Exact mass
169.0294 Da
Melting point
86–88 °C
logP
1.86Crippen estimate
Polar surface area
29.1 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
587-65-5
SMILES
C1=CC=C(C=C1)NC(=O)CCl
InChIKey
VONWPEXRCLHKRJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.48 (dd, J = 7.7, 1.6 Hz, 2H), 7.40 (br s, 1H), 7.29 (t, J = 7.7 Hz, 2H), 7.08 (tt, J = 7.7, 1.6 Hz, 1H), 4.29 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.7, 138.1, 128.6, 124.0, 120.3, 47.4.
[M + H]+
[M + H]+ Calcd for C8H9ClNO 170.0367
[M + Na]+
[M + Na]+ Calcd for C8H8ClNNaO 192.0187
[M − H]−
[M − H]− Calcd for C8H7ClNO 168.0222
Elemental analysis
Anal. Calcd for C8H8ClNO: C, 56.65; H, 4.75; N, 8.26.

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Names and synonyms

16 names · show all
  • Acetamide, 2-chloro-N-phenyl-
  • Acetanilide, 2-chloro-
  • Acetanilide, α-chloro-
  • 2-Chloro-N-phenylacetamide
  • 2-Chloroacetanilide
  • α-Chloroacetanilide
  • N-Phenylchloroacetamide
  • N-Phenyl-2-chloroacetamide
  • ω-Chloroacetanilide
  • N-(Chloroacetyl)aniline
  • N-Phenyl-2-chloroethanamide
  • Phenylcarbamoylmethyl chloride
  • NSC 311
  • N-(2-Chloroacetyl)aniline
  • α-Chloro-N-phenylacetamide
  • Chloracetanilide

Work with Chloroacetanilide

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-(4-Chlorophenyl)-2-chloroacetamide3289-75-667 % similar 2-Chloro-N-(3-chlorophenyl)acetamide2564-05-866 % similar 2-Chloro-N-(4-methylphenyl)acetamide16634-82-565 % similar N-(4-Bromophenyl)-2-chloroacetamide2564-02-565 % similar 2-Chloro-N-(4-fluorophenyl)acetamide351-04-265 % similar 2-Chloro-N-(3-fluorophenyl)acetamide350-81-264 % similar 2-Chloro-N-(4-isopropylphenyl)acetamide1527-61-359 % similar 2-Chloro-N-(4-methoxyphenyl)acetamide22303-36-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-6-methylbenzamide101080-58-4 N-(2-Chlorophenyl)acetamide533-17-5 N-(4-Chlorophenyl)acetamide539-03-7 N-(3-Chlorophenyl)acetamide588-07-8 2-Amino-1-(2-chlorophenyl)ethanone743357-99-5 2-Amino-4'-chloroacetophenone7644-03-3 2-Chloro-5-amino-acetophenone99914-14-4

Elsewhere

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