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Molecule
2-Chloro-N-(2-Phenylethyl)Acetamide
CAS: 13156-95-1 · C10H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13156-95-1
- Molecular Formula
- C10H12ClNO
- Molecular Mass
- 197.67 g/mol
Identifiers
CAS Registry Number
13156-95-1
SMILES
OC(CCl)=NCCc1ccccc1
InChI Key
LNWWGHNQLOXRTF-UHFFFAOYSA-N
InChI
InChI=1S/C10H12ClNO/c11-8-10(13)12-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
Names and Synonyms
- 2-Chloro-N-(2-Phenylethyl)Acetamide Systematic Name
- Acetamide, 2-chloro-N-(2-phenylethyl)- Synonym
- Acetamide, 2-chloro-N-phenethyl- Synonym
- 2-Chloro-N-(2-phenylethyl)acetamide Synonym
- N-Phenethylchloroacetamide Synonym
- NSC 8377 Synonym
- 2-Chloro-N-phenethylacetamide Synonym
- N-(2-Phenylethyl)-2-chloroacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.67 g/mol | CAS Common Chemistry |
| 197.66500000000002 g/mol | RDKit | |
| 197.665 g/mol | RDKit | |
| 197.662 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCC=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO/c11-8-10(13)12-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LNWWGHNQLOXRTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-(2-phenylethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.4244000000000003 | RDKit |
| 2.4244 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 55.796800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 197.060741684 g/mol | RDKit |
| Boiling Point | 186-189 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 197.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO.
