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2-Amino-4-Fluorophenol
CAS: 399-97-3 | C6H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
399-97-3
Molecular Formula:
C6H6FNO
Molecular Weight:
127.11799999999998 g/mol
Names and Synonyms:
2-Amino-4-Fluorophenol
Phenol, 2-amino-4-fluoro-
2-Amino-4-fluorophenol
5-Fluoro-2-hydroxyaniline
4-Fluoro-2-aminophenol
Identifiers:
SMILES:
Nc1cc(F)ccc1O
InChI:
InChI=1S/C6H6FNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.12 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C(O)C(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6FNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ULDFRPKVIZMKJG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 145-146 °C None | Legacy Database |
| cas-name | 2-Amino-4-fluorophenol None | Legacy Database |
| LogP | 1.1135 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.11799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.043342032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.4772 | RDKit |
