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4-Amino-2,5-Difluorophenol
CAS: 120103-19-7 | C6H5F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120103-19-7
Molecular Formula:
C6H5F2NO
Molecular Mass:
145.11 g/mol
Names and Synonyms:
4-Amino-2,5-Difluorophenol
Phenol, 4-amino-2,5-difluoro-
4-Amino-2,5-difluorophenol
2,5-Difluoro-4-aminophenol
Identifiers:
SMILES:
Nc1cc(F)c(O)cc1F
InChI:
InChI=1S/C6H5F2NO/c7-3-2-6(10)4(8)1-5(3)9/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.11 g/mol | CAS Common Chemistry |
| 145.10799999999998 g/mol | RDKit | |
| 145.03392022 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(N)=C(F)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2NO/c7-3-2-6(10)4(8)1-5(3)9/h1-2,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RPNPSBJBVUOFBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,5-difluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.2526 | RDKit |
| Molar Refractivity | 32.4352 | RDKit |
