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Molecule
4-Amino-2,6-Dichlorophenol
CAS: 5930-28-9 · C6H5Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5930-28-9
- Molecular Formula
- C6H5Cl2NO
- Molecular Mass
- 178.02 g/mol
Identifiers
CAS Registry Number
5930-28-9
SMILES
Nc1cc(Cl)c(O)c(Cl)c1
InChI Key
KGEXISHTCZHGFT-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2
Names and Synonyms
- 4-Amino-2,6-Dichlorophenol Synonym
- Phenol, 4-amino-2,6-dichloro- Synonym
- 4-Amino-2,6-dichlorophenol Synonym
- 2,6-Dichloro-4-aminophenol Synonym
- 2,6-Dichloro-p-aminophenol Synonym
- 3,5-Dichloro-4-hydroxyaniline Synonym
- NSC 156835 Synonym
- 4-Hydroxy-3,5-dichloroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.02 g/mol | CAS Common Chemistry |
| 178.018 g/mol | RDKit | |
| 178.012 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N)C=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGEXISHTCZHGFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | 4-Amino-2,6-dichlorophenol | 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 | 2.2812 | RDKit |
| Molar Refractivity | 42.53920000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.97481914 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 = 178.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2NO.
