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Molecule
1-Naphthylphthalamic Acid
CAS: 132-66-1 · C18H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132-66-1
- Molecular Formula
- C18H13NO3
- Molecular Mass
- 291.31 g/mol
Identifiers
CAS Registry Number
132-66-1
SMILES
O=C(O)c1ccccc1C(O)=Nc1cccc2ccccc12
InChI Key
JXTHEWSKYLZVJC-UHFFFAOYSA-N
InChI
InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
Names and Synonyms
- 1-Naphthylphthalamic Acid Systematic Name
- Benzoic acid, 2-[(1-naphthalenylamino)carbonyl]- Synonym
- Phthalamic acid, N-1-naphthyl- Synonym
- 2-[(1-Naphthalenylamino)carbonyl]benzoic acid Synonym
- Alanap 1 Synonym
- Alanap Synonym
- Alanap 10G at Synonym
- Analape Synonym
- Naptalam Synonym
- NPA Synonym
- Naphthalam Synonym
- N-1-Naphthylphthalamic acid Synonym
- Grelutin Synonym
- N-α-Naphthylphthalamic acid Synonym
- 1-Naphthylphthalamic acid Synonym
- 2-[(1-Naphthylamino)carbonyl]benzoic acid Synonym
- 2-(1-Naphthylcarbamoyl)benzoic acid Synonym
- NSC 204421 Synonym
- NPA (pesticide) Synonym
- 2-(N-(1-Naphthyl)amido)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.31 g/mol | CAS Common Chemistry |
| 291.30600000000004 g/mol | RDKit | |
| 291.306 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)NC2=CC=CC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=JXTHEWSKYLZVJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | 1-Naphthylphthalamic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 4.174300000000002 | RDKit |
| 4.1743 | RDKit | |
| Molar Refractivity | 86.17510000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 291.08954327600003 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 |
|---|
200 ppm
180
160
140
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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 = 291.31 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
