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Molecule
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
Identifiers
CAS Registry Number
587-65-5
SMILES
OC(CCl)=Nc1ccccc1
InChI Key
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)
Names and Synonyms
- Chloroacetanilide Common Name
- Acetamide, 2-chloro-N-phenyl- Synonym
- Acetanilide, 2-chloro- Synonym
- Acetanilide, α-chloro- Synonym
- 2-Chloro-N-phenylacetamide Synonym
- 2-Chloroacetanilide Synonym
- α-Chloroacetanilide Synonym
- N-Phenylchloroacetamide Synonym
- N-Phenyl-2-chloroacetamide Synonym
- ω-Chloroacetanilide Synonym
- N-(Chloroacetyl)aniline Synonym
- N-Phenyl-2-chloroethanamide Synonym
- Phenylcarbamoylmethyl chloride Synonym
- NSC 311 Synonym
- N-(2-Chloroacetyl)aniline Synonym
- α-Chloro-N-phenylacetamide Synonym
- Chloroacetanilide Synonym
- Chloracetanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.61 g/mol | CAS Common Chemistry |
| 169.61100000000002 g/mol | RDKit | |
| 169.611 g/mol | RDKit | |
| 169.608 g/mol | chempirical lib | |
| 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 |
| 2.5134 | RDKit | |
| Molar Refractivity | 46.88580000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 169.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 169.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO.
