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Molecule
1-Naphthoic Acid
CAS: 86-55-5 · C11H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-55-5
- Molecular Formula
- C11H8O2
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
86-55-5
SMILES
O=C(O)c1cccc2ccccc12
InChI Key
LNETULKMXZVUST-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
Names and Synonyms
- 1-Naphthoic Acid Systematic Name
- 1-Naphthalenecarboxylic acid Synonym
- 1-Naphthoic acid Synonym
- Naphthalene-α-carboxylic acid Synonym
- α-Naphthoic acid Synonym
- 1-Carboxynaphthalene Synonym
- α-Naphthylcarboxylic acid Synonym
- 1-Naphthylcarboxylic acid Synonym
- NSC 37569 Synonym
- 1-Napthanoic acid Synonym
- 1-Naphthalenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.183 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Naphthoic_acid | CAS Common Chemistry |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LNETULKMXZVUST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | 1-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 | 2.538000000000001 | RDKit |
| 2.538 | RDKit | |
| Molar Refractivity | 50.90730000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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 = 172.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8O2.
