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2-Chloro-N-(2-Phenylethyl)Acetamide
CAS: 13156-95-1 | C10H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13156-95-1
Molecular Formula:
C10H12ClNO
Molecular Mass:
197.67 g/mol
Names and Synonyms:
2-Chloro-N-(2-Phenylethyl)Acetamide
Acetamide, 2-chloro-N-(2-phenylethyl)-
Acetamide, 2-chloro-N-phenethyl-
2-Chloro-N-(2-phenylethyl)acetamide
N-Phenethylchloroacetamide
NSC 8377
2-Chloro-N-phenethylacetamide
N-(2-Phenylethyl)-2-chloroacetamide
Identifiers:
SMILES:
OC(CCl)=NCCc1ccccc1
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)
Key Properties
Boiling Point
186-189 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
67 °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 | 197.67 g/mol | CAS Common Chemistry |
| 197.66500000000002 g/mol | RDKit | |
| 197.060741684 g/mol | RDKit | |
| Boiling Point | 186-189 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 55.796800000000026 | RDKit |
