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2-Naphthaleneacetic Acid
CAS: 581-96-4 | C12H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
581-96-4
Molecular Formula:
C12H10O2
Molecular Mass:
186.21 g/mol
Names and Synonyms:
2-Naphthaleneacetic Acid
2-Naphthaleneacetic acid
β-Naphthaleneacetic acid
2-Naphthylacetic acid
Betoxan
β-Naphthaleneacetate
β-Naphthylacetic acid
2-(2-Naphthyl)acetic acid
2-NAA
Naphthalen-2-ylacetic acid
NSC 301
2-Naphthalen-2-ylacetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc2ccccc2c1
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)
Key Properties
Melting Point
142 °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 | 186.21 g/mol | CAS Common Chemistry |
| 186.06807956 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.28780000000002 | RDKit |
