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Chloroacetanilide
CAS: 587-65-5 | C8H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
587-65-5
Molecular Formula:
C8H8ClNO
Molecular Mass:
169.61 g/mol
Names and Synonyms:
Chloroacetanilide
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
Chloroacetanilide
Chloracetanilide
Identifiers:
SMILES:
OC(CCl)=Nc1ccccc1
InChI:
InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
Key Properties
Melting Point
86-88 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.61 g/mol | CAS Common Chemistry |
| 169.61100000000002 g/mol | RDKit | |
| 169.029441556 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VONWPEXRCLHKRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-88 °C | CAS Common Chemistry |
| Name | Chloroacetanilide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.5134000000000007 | RDKit |
| Molar Refractivity | 46.88580000000002 | RDKit |
