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2-Naphthoic Acid
CAS: 93-09-4 | C11H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-09-4
Molecular Formula:
C11H8O2
Molecular Mass:
172.18 g/mol
Names and Synonyms:
2-Naphthoic Acid
2-Naphthalenecarboxylic acid
2-Naphthoic acid
Isonaphthoic acid
2-Maythic acid
β-Naphthalenecarboxylic acid
β-Naphthoic acid
2-Carboxynaphthalene
2-Naphthylcarboxylic acid
NSC 59901
Identifiers:
SMILES:
O=C(O)c1ccc2ccccc2c1
InChI:
InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
Key Properties
Boiling Point
>300 °C
CAS Common Chemistry
Melting Point
185.5 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 172.18 g/mol | CAS Common Chemistry |
| 172.183 g/mol | RDKit | |
| 172.052429496 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9629 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Naphthoic_acid | CAS Common Chemistry |
| Boiling Point | >300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=UOBYKYZJUGYBDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185.5 °C | CAS Common Chemistry |
| Name | 2-Naphthoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5380000000000003 | RDKit |
| Molar Refractivity | 50.90730000000002 | RDKit |
