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Molecule
2-Amino-4,6-Dichlorophenol
CAS: 527-62-8 · C6H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 527-62-8
- Molecular Formula
- C6H5Cl2NO
- Molecular Mass
- 178.02 g/mol
Identifiers
CAS Registry Number
527-62-8
SMILES
Nc1cc(Cl)cc(Cl)c1O
InChI Key
WASQBNCGNUTVNI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
Names and Synonyms
- 2-Amino-4,6-Dichlorophenol Synonym
- Phenol, 2-amino-4,6-dichloro- Synonym
- 2-Amino-4,6-dichlorophenol Synonym
- 2,4-Dichloro-6-aminophenol Synonym
- 4,6-Dichloro-o-aminophenol Synonym
- 4,6-Dichloro-2-aminophenol Synonym
- 6-Amino-2,4-dichlorophenol Synonym
- NSC 658464 Synonym
- 2-Amino-4,6-dichloro-1-hydroxybenzene 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(Cl)C(O)=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WASQBNCGNUTVNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95.5 °C | CAS Common Chemistry |
| Name | 2-Amino-4,6-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 | 2.2812000000000006 | RDKit |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
