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Molecule
5-Fluoro-1H-Indazole-3-Carboxylic Acid
CAS: 1077-96-9 · C8H5FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1077-96-9
- Molecular Formula
- C8H5FN2O2
- Molecular Mass
- 180.14 g/mol
Identifiers
CAS Registry Number
1077-96-9
SMILES
O=C(O)c1n[nH]c2ccc(F)cc12
InChI Key
XFHIMKNXBUKQNS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5FN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
Names and Synonyms
- 5-Fluoro-1H-Indazole-3-Carboxylic Acid Systematic Name
- 1H-Indazole-3-carboxylic acid, 5-fluoro- Synonym
- 5-Fluoro-1H-indazole-3-carboxylic acid Synonym
- 5-Fluoroindazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.14 g/mol | CAS Common Chemistry |
| 180.13799999999998 g/mol | RDKit | |
| 180.138 g/mol | RDKit | |
| 181.146 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NNC=2C=CC(F)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5FN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XFHIMKNXBUKQNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | 5-Fluoro-1H-indazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.66 Ų | chempirical lib | |
| LogP | 1.4002 | RDKit |
| Molar Refractivity | 43.011 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.03350562 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 = 180.14 g/mol. Edit any field — others recompute live.
