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Molecule
5-Fluoro-2-Methyl-3-Nitrobenzoic Acid
CAS: 850462-64-5 · C8H6FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850462-64-5
- Molecular Formula
- C8H6FNO4
- Molecular Mass
- 199.14 g/mol
Identifiers
CAS Registry Number
850462-64-5
SMILES
Cc1c(C(=O)O)cc(F)cc1[N+](=O)[O-]
InChI Key
CMZCBPLTJBYJHZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
Names and Synonyms
- 5-Fluoro-2-Methyl-3-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 5-fluoro-2-methyl-3-nitro- Synonym
- 5-Fluoro-2-methyl-3-nitrobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 5-Fluoro-2-methyl-3-nitrobenzoic acid | CAS Common Chemistry |
| Molecular Mass | 199.14 g/mol | CAS Common Chemistry |
| 199.13699999999997 g/mol | RDKit | |
| 199.137 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=CC(=C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CMZCBPLTJBYJHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.7405199999999998 | RDKit |
| 1.7405 | RDKit | |
| Molar Refractivity | 44.75070000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 199.028085892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 = 199.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNO4.
