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Molecule
4-Amino-2,5-Difluorophenol
CAS: 120103-19-7 · C6H5F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120103-19-7
- Molecular Formula
- C6H5F2NO
- Molecular Mass
- 145.11 g/mol
Identifiers
CAS Registry Number
120103-19-7
SMILES
Nc1cc(F)c(O)cc1F
InChI Key
RPNPSBJBVUOFBH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F2NO/c7-3-2-6(10)4(8)1-5(3)9/h1-2,10H,9H2
Names and Synonyms
- 4-Amino-2,5-Difluorophenol Systematic Name
- Phenol, 4-amino-2,5-difluoro- Synonym
- 4-Amino-2,5-difluorophenol Synonym
- 2,5-Difluoro-4-aminophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.11 g/mol | CAS Common Chemistry |
| 145.10799999999998 g/mol | RDKit | |
| 145.108 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 |
| 1.2 | chempirical lib | |
| Molar Refractivity | 32.4352 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.03392022 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
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140
120
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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 = 145.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5F2NO.
