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4-Amino-2,3-Difluorophenol
CAS: 163733-99-1 | C6H5F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163733-99-1
Molecular Formula:
C6H5F2NO
Molecular Weight:
145.108 g/mol
Names and Synonyms:
4-Amino-2,3-Difluorophenol
Phenol, 4-amino-2,3-difluoro-
4-Amino-2,3-difluorophenol
Identifiers:
SMILES:
Nc1ccc(O)c(F)c1F
InChI:
InChI=1S/C6H5F2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2
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 | 145.11 g/mol | Legacy Database |
| cas-canonical-smile | FC1=C(F)C(N)=CC=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H5F2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LYFMJLYBTMEYDV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-2,3-difluorophenol None | Legacy Database |
| LogP | 1.2526 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.108 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.03392022 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 32.4352 | RDKit |
