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Molecule
4-Cyano-2-Fluorophenol
CAS: 405-04-9 · C7H4FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 405-04-9
- Molecular Formula
- C7H4FNO
- Molecular Mass
- 137.11 g/mol
Identifiers
CAS Registry Number
405-04-9
SMILES
N#Cc1ccc(O)c(F)c1
InChI Key
DPSSSDFTLVUJDH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
Names and Synonyms
- 4-Cyano-2-Fluorophenol Systematic Name
- Benzonitrile, 3-fluoro-4-hydroxy- Synonym
- 3-Fluoro-4-hydroxybenzonitrile Synonym
- 4-Hydroxy-3-fluorobenzonitrile Synonym
- 4-Cyano-2-fluorophenol Synonym
- 2-Fluoro-4-cyanophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.11 g/mol | CAS Common Chemistry |
| 137.113 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 |
| 44.02 Ų | RDKit | |
| LogP | 1.40298 | RDKit |
| 1.403 | RDKit | |
| Molar Refractivity | 32.7798 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.027691968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 137.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4FNO.
