N-(3-Chlorophenyl)acetamide

C₈H₈ClNOCAS 588-07-8169.61 g/mol

Open in Covalent MOL file

Amide Aryl halide

Properties

Molecular formula: C₈H₈ClNO
Molar mass: 169.61 g/mol
Exact mass: 169.0294 Da
Melting point: 77–78 °C
Boiling point: 331.8–332.4 °C (at 740 Torr)
logP: 2.30Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 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

588-07-8

SMILES

CC(=O)NC1=CC(=CC=C1)Cl

InChIKey

MUUQHCOAOLLHIL-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.51 (t, J = 1.6 Hz, 1H), 7.40 (br s, 1H), 7.39 (dt, J = 7.7, 1.6 Hz, 1H), 7.27 (t, J = 7.7 Hz, 1H), 7.11 (dt, J = 7.7, 1.6 Hz, 1H), 2.02 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.1, 139.1, 135.0, 129.6, 124.2, 120.5, 118.3, 19.7.

[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.

Weigh it out

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

Names and synonyms

7 names

Acetamide, N-(3-chlorophenyl)-
Acetanilide, 3′-chloro-
3-Chloroacetanilide
m-Chloroacetanilide
3′-Chloroacetanilide
NSC 39967
NSC 6116

Work with N-(3-Chlorophenyl)acetamide

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-(3-Fluorophenyl)acetamide351-28-064 % similar N-(3-Methylphenyl)acetamide537-92-864 % similar 3-Aminoacetanilide102-28-362 % similar 3-Hydroxyacetanilide621-42-162 % similar Acetanilide103-84-460 % similar N-(3-Acetylphenyl)acetamide7463-31-260 % similar N-[3-(Methylthio)phenyl]acetamide2524-78-958 % similar N-[3-(Diethylamino)phenyl]acetamide6375-46-858 % 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 Chloroacetanilide587-65-5 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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