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4-Cyano-2-Fluorophenol
CAS: 405-04-9 | C7H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
405-04-9
Molecular Formula:
C7H4FNO
Molecular Mass:
137.11 g/mol
Names and Synonyms:
4-Cyano-2-Fluorophenol
Benzonitrile, 3-fluoro-4-hydroxy-
3-Fluoro-4-hydroxybenzonitrile
4-Hydroxy-3-fluorobenzonitrile
4-Cyano-2-fluorophenol
2-Fluoro-4-cyanophenol
Identifiers:
SMILES:
N#Cc1ccc(O)c(F)c1
InChI:
InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
Key Properties
Melting Point
134 °C
CAS Common Chemistry
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 | 137.11 g/mol | CAS Common Chemistry |
| 137.113 g/mol | RDKit | |
| 137.027691968 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(O)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H | CAS Common Chemistry |
| InChI Key | InChIKey=DPSSSDFTLVUJDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 4-Cyano-2-fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | 1.40298 | RDKit |
| Molar Refractivity | 32.7798 | RDKit |
