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Molecule
6-(Acetyloxy)-2-Naphthalenecarboxylic Acid
CAS: 17295-26-0 · C13H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17295-26-0
- Molecular Formula
- C13H10O4
- Molecular Mass
- 230.22 g/mol
Identifiers
CAS Registry Number
17295-26-0
SMILES
CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1
InChI Key
NFTLBCXRDNIJMI-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h2-7H,1H3,(H,15,16)
Names and Synonyms
- 6-(Acetyloxy)-2-Naphthalenecarboxylic Acid Synonym
- 2-Naphthalenecarboxylic acid, 6-(acetyloxy)- Synonym
- 2-Naphthoic acid, 6-hydroxy-, acetate Synonym
- 6-(Acetyloxy)-2-naphthalenecarboxylic acid Synonym
- 6-Acetoxy-2-naphthoic acid Synonym
- 6-Acetyloxy-2-naphthoic acid Synonym
- 6-Acetoxynaphthalene-2-carboxylic acid Synonym
- 2-Acetoxy-6-naphthoic acid Synonym
- 2-Acetoxy-6-naphthalenecarboxylic acid Synonym
- 6-Acetoxy-β-naphthoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.22 g/mol | CAS Common Chemistry |
| 230.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2C=C(OC(=O)C)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h2-7H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=NFTLBCXRDNIJMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(Acetyloxy)-2-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.4633000000000003 | RDKit |
| 2.4633 | RDKit | |
| Molar Refractivity | 62.21630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 230.0579088 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 = 230.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O4.
