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Molecule
Benzeneacetamide
CAS: 103-81-1 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-81-1
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
103-81-1
SMILES
N=C(O)Cc1ccccc1
InChI Key
LSBDFXRDZJMBSC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Names and Synonyms
- Benzeneacetamide Synonym
- Benzeneacetamide Synonym
- Acetamide, 2-phenyl- Synonym
- Benzenediacetamide Synonym
- 2-Phenylacetamide Synonym
- Phenylacetic acid amide Synonym
- α-Toluamide Synonym
- α-Phenylacetamide Synonym
- α-Toluimidic acid Synonym
- Phenyl-β-acetylamine Synonym
- Phenacetamide Synonym
- NSC 1877 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.16599999999997 g/mol | RDKit | |
| 135.166 g/mol | RDKit | |
| Boiling Point | 244-279 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Benzeneacetamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.76437 | RDKit |
| 1.7644 | RDKit | |
| Molar Refractivity | 40.50150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 135.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
