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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
Names and Synonyms:
2-Cyano-6-Fluorobenzoic Acid
Benzoic acid, 2-cyano-6-fluoro-
2-Cyano-6-fluorobenzoic acid
Identifiers:
SMILES:
N#Cc1cccc(F)c1C(=O)O
InChI:
InChI=1S/C8H4FNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3H,(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.12 g/mol | CAS Common Chemistry |
| 165.123 g/mol | RDKit | |
| 165.022606588 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 |
| Molar Refractivity | 38.07430000000001 | RDKit |
