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Molecule
N-Benzylacetamide
CAS: 588-46-5 · C9H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-46-5
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
588-46-5
SMILES
CC(O)=NCc1ccccc1
InChI Key
UZJLYRRDVFWSGA-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)
Names and Synonyms
- N-Benzylacetamide Common Name
- Acetamide, N-(phenylmethyl)- Synonym
- Acetamide, N-benzyl- Synonym
- N-(Phenylmethyl)acetamide Synonym
- N-Benzylacetamide Synonym
- N-Acetylbenzylamine Synonym
- NSC 8065 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999998 g/mol | RDKit | |
| 149.193 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 |
| 2.163 | RDKit | |
| Molar Refractivity | 45.88380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 149.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 149.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO.
