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3-(1-Naphthalenyl)-2-Propenoic Acid
CAS: 13026-12-5 | C13H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13026-12-5
Molecular Formula:
C13H10O2
Molecular Mass:
198.22 g/mol
Names and Synonyms:
3-(1-Naphthalenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(1-naphthalenyl)-
1-Naphthaleneacrylic acid
3-(1-Naphthalenyl)-2-propenoic acid
β-1-Naphthylacrylic acid
3-(1-Naphthyl)acrylic acid
3-(Naphthalen-1-yl)acrylic acid
3-(Naphthalen-1-yl)propenoic acid
NSC 99085
Identifiers:
SMILES:
O=C(O)C=Cc1cccc2ccccc12
InChI:
InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15)
Key Properties
Melting Point
152-154 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| 198.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WPXMLUUYWNHQOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | 3-(1-Naphthalenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9376000000000015 | RDKit |
| Molar Refractivity | 60.617800000000024 | RDKit |
