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Molecule
2-Cyano-6-Fluorobenzoic Acid
CAS: 887266-96-8 · C8H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 887266-96-8
- Molecular Formula
- C8H4FNO2
- Molecular Mass
- 165.12 g/mol
Identifiers
CAS Registry Number
887266-96-8
SMILES
N#Cc1cccc(F)c1C(=O)O
InChI Key
KBJBENDDHRHXIK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4FNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3H,(H,11,12)
Names and Synonyms
- 2-Cyano-6-Fluorobenzoic Acid Synonym
- Benzoic acid, 2-cyano-6-fluoro- Synonym
- 2-Cyano-6-fluorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.12 g/mol | CAS Common Chemistry |
| 165.123 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=C(F)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4FNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KBJBENDDHRHXIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Cyano-6-fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 1.3955799999999998 | RDKit |
| 1.3956 | RDKit | |
| Molar Refractivity | 38.07430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.022606588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 165.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4FNO2.
