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N-Benzylacetamide
CAS: 588-46-5 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-46-5
Molecular Formula:
C9H11NO
Molecular Mass:
149.19 g/mol
Names and Synonyms:
N-Benzylacetamide
Acetamide, N-(phenylmethyl)-
Acetamide, N-benzyl-
N-(Phenylmethyl)acetamide
N-Benzylacetamide
N-Acetylbenzylamine
NSC 8065
Identifiers:
SMILES:
CC(O)=NCc1ccccc1
InChI:
InChI=1S/C9H11NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Melting Point
61 °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 | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999998 g/mol | RDKit | |
| 149.084063972 g/mol | RDKit | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UZJLYRRDVFWSGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | N-Benzylacetamide | 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 | 2.1630000000000003 | RDKit |
| Molar Refractivity | 45.88380000000003 | RDKit |
