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Molecule
4-Fluoro-1-Naphthoic Acid
CAS: 573-03-5 · C11H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 573-03-5
- Molecular Formula
- C11H7FO2
- Molecular Mass
- 190.17 g/mol
Identifiers
CAS Registry Number
573-03-5
SMILES
O=C(O)c1ccc(F)c2ccccc12
InChI Key
DEWIOKQDRWFLFW-UHFFFAOYSA-N
InChI
InChI=1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
Names and Synonyms
- 4-Fluoro-1-Naphthoic Acid Synonym
- 1-Naphthalenecarboxylic acid, 4-fluoro- Synonym
- 1-Naphthoic acid, 4-fluoro- Synonym
- 4-Fluoro-1-naphthalenecarboxylic acid Synonym
- 4-Fluoro-1-naphthoic acid Synonym
- NSC 10831 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.17 g/mol | CAS Common Chemistry |
| 190.173 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DEWIOKQDRWFLFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224.5-225 °C | CAS Common Chemistry |
| Name | 4-Fluoro-1-naphthoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.677100000000001 | RDKit |
| 2.6771 | RDKit | |
| Molar Refractivity | 50.86530000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.043007684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 190.17 g/mol. Edit any field — others recompute live.
