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N-Benzyl-2-Chloroacetamide
CAS: 2564-06-9 | C9H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2564-06-9
Molecular Formula:
C9H10ClNO
Molecular Mass:
183.64 g/mol
Names and Synonyms:
N-Benzyl-2-Chloroacetamide
Acetamide, 2-chloro-N-(phenylmethyl)-
Acetamide, N-benzyl-2-chloro-
2-Chloro-N-(phenylmethyl)acetamide
N-Benzylchloroacetamide
2-Chloro-N-benzylacetamide
N-Benzyl-2-chloroacetamide
N-(Chloroacetyl)benzylamine
NSC 60743
N-Benzyl-α-chloroacetamide
Identifiers:
SMILES:
OC(CCl)=NCc1ccccc1
InChI:
InChI=1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Key Properties
Melting Point
93.5-94.5 °C
CAS Common Chemistry
Density
1.15 g/cm³
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 | 183.64 g/mol | CAS Common Chemistry |
| 183.63800000000003 g/mol | RDKit | |
| 183.04509162 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1505 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SRAXAXHQMCQHSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5-94.5 °C | CAS Common Chemistry |
| Name | N-Benzyl-2-chloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.381900000000001 | RDKit |
| Molar Refractivity | 50.92980000000002 | RDKit |
