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Molecule
5-Amino-2-Chloro-4-Fluorophenol
CAS: 84478-72-8 · C6H5ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84478-72-8
- Molecular Formula
- C6H5ClFNO
- Molecular Mass
- 161.56 g/mol
Identifiers
CAS Registry Number
84478-72-8
SMILES
Nc1cc(O)c(Cl)cc1F
InChI Key
AFZLCOLNTRPSIF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClFNO/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2
Names and Synonyms
- 5-Amino-2-Chloro-4-Fluorophenol Systematic Name
- Phenol, 5-amino-2-chloro-4-fluoro- Synonym
- 5-Amino-2-chloro-4-fluorophenol Synonym
- 2-Chloro-4-fluoro-5-aminophenol Synonym
- 4-Chloro-2-fluoro-5-hydroxyaniline Synonym
- 2-Fluoro-4-chloro-5-hydroxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.56 g/mol | CAS Common Chemistry |
| 161.563 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Cl)C(O)=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClFNO/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AFZLCOLNTRPSIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-2-chloro-4-fluorophenol | 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 | 1.7669 | RDKit |
| Molar Refractivity | 37.48720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.00436968 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
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MW = 161.56 g/mol. Edit any field — others recompute live.
