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Molecule
4-Amino-2,3-Difluorophenol
CAS: 163733-99-1 · C6H5F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163733-99-1
- Molecular Formula
- C6H5F2NO
- Molecular Mass
- 145.11 g/mol
Identifiers
CAS Registry Number
163733-99-1
SMILES
Nc1ccc(O)c(F)c1F
InChI Key
LYFMJLYBTMEYDV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2
Names and Synonyms
- 4-Amino-2,3-Difluorophenol Synonym
- Phenol, 4-amino-2,3-difluoro- Synonym
- 4-Amino-2,3-difluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.11 g/mol | CAS Common Chemistry |
| 145.108 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(N)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F2NO/c7-5-3(9)1-2-4(10)6(5)8/h1-2,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYFMJLYBTMEYDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,3-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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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.
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MW = 145.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5F2NO.
