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4-Cyano-3-Fluorobenzoic Acid
CAS: 176508-81-9 | C8H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
176508-81-9
Molecular Formula:
C8H4FNO2
Molecular Mass:
165.12 g/mol
Names and Synonyms:
4-Cyano-3-Fluorobenzoic Acid
Benzoic acid, 4-cyano-3-fluoro-
4-Cyano-3-fluorobenzoic acid
Identifiers:
SMILES:
N#Cc1ccc(C(=O)O)cc1F
InChI:
InChI=1S/C8H4FNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/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 |
| 165.12299999999996 g/mol | RDKit | |
| 165.022606588 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1F)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4FNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKNDLMYSLLMRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Cyano-3-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 | 1.39558 | RDKit |
| Molar Refractivity | 38.07430000000001 | RDKit |
