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1-Naphthalenecarboxamide
CAS: 2243-81-4 | C11H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2243-81-4
Molecular Formula:
C11H9NO
Molecular Mass:
171.20 g/mol
Names and Synonyms:
1-Naphthalenecarboxamide
1-Naphthalenecarboxamide
1-Naphthamide
Naphthylacetamide
1-Naphthalenecarboxylic acid amide
1-Naphthylamide
NSC 38871
Identifiers:
SMILES:
N=C(O)c1cccc2ccccc12
InChI:
InChI=1S/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)
Key Properties
Melting Point
205.8 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19899999999998 g/mol | RDKit | |
| 171.068413908 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RMHJJUOPOWPRBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205.8 °C | CAS Common Chemistry |
| Name | 1-Naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.7231700000000005 | RDKit |
| Molar Refractivity | 53.405500000000025 | RDKit |
