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Molecule
3-(1-Naphthalenyl)-2-Propenoic Acid
CAS: 13026-12-5 · C13H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13026-12-5
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
13026-12-5
SMILES
O=C(O)C=Cc1cccc2ccccc12
InChI Key
WPXMLUUYWNHQOR-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-(1-Naphthalenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(1-naphthalenyl)- Synonym
- 1-Naphthaleneacrylic acid Synonym
- 3-(1-Naphthalenyl)-2-propenoic acid Synonym
- β-1-Naphthylacrylic acid Synonym
- 3-(1-Naphthyl)acrylic acid Synonym
- 3-(Naphthalen-1-yl)acrylic acid Synonym
- 3-(Naphthalen-1-yl)propenoic acid Synonym
- NSC 99085 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.221 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 |
| 2.9376 | RDKit | |
| Molar Refractivity | 60.617800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
