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Molecule
2-Naphthaleneacetic Acid
CAS: 581-96-4 · C12H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 581-96-4
- Molecular Formula
- C12H10O2
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
581-96-4
SMILES
O=C(O)Cc1ccc2ccccc2c1
InChI Key
VIBOGIYPPWLDTI-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
Names and Synonyms
- 2-Naphthaleneacetic Acid Systematic Name
- 2-Naphthaleneacetic acid Synonym
- β-Naphthaleneacetic acid Synonym
- 2-Naphthylacetic acid Synonym
- Betoxan Synonym
- β-Naphthaleneacetate Synonym
- β-Naphthylacetic acid Synonym
- 2-(2-Naphthyl)acetic acid Synonym
- 2-NAA Synonym
- Naphthalen-2-ylacetic acid Synonym
- NSC 301 Synonym
- 2-Naphthalen-2-ylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VIBOGIYPPWLDTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 2-Naphthaleneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.4669000000000008 | RDKit |
| 2.4669 | RDKit | |
| Molar Refractivity | 55.28780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 186.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O2.
