Back to Search
Molecule
4-Amino-3-Fluorophenol
CAS: 399-95-1 · C6H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 399-95-1
- Molecular Formula
- C6H6FNO
- Molecular Mass
- 127.12 g/mol
Identifiers
CAS Registry Number
399-95-1
SMILES
Nc1ccc(O)cc1F
InChI Key
MNPLTKHJEAFOCA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
Names and Synonyms
- 4-Amino-3-Fluorophenol Synonym
- Phenol, 4-amino-3-fluoro- Synonym
- 4-Amino-3-fluorophenol Synonym
- 3-Fluoro-4-aminophenol Synonym
- 2-Fluoro-4-hydroxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.12 g/mol | CAS Common Chemistry |
| 127.118 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(O)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MNPLTKHJEAFOCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | 4-Amino-3-fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.1135 | RDKit |
| Molar Refractivity | 32.4772 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.043342032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 127.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6FNO.
