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Molecule
4-Acetyl-1-Naphthalenecarboxylic Acid
CAS: 131986-05-5 · C13H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131986-05-5
- Molecular Formula
- C13H10O3
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
131986-05-5
SMILES
CC(=O)c1ccc(C(=O)O)c2ccccc12
InChI Key
DOCFRBZXXQJPBD-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16)
Names and Synonyms
- 4-Acetyl-1-Naphthalenecarboxylic Acid Systematic Name
- 1-Naphthalenecarboxylic acid, 4-acetyl- Synonym
- 4-Acetyl-1-naphthalenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C(=O)C)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DOCFRBZXXQJPBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | 4-Acetyl-1-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.7406000000000006 | RDKit |
| 2.7406 | RDKit | |
| Molar Refractivity | 60.91180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 214.06299418 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 = 214.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O3.
