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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
Names and Synonyms:
2-Amino-4,6-Dichlorophenol
Phenol, 2-amino-4,6-dichloro-
2-Amino-4,6-dichlorophenol
2,4-Dichloro-6-aminophenol
4,6-Dichloro-o-aminophenol
4,6-Dichloro-2-aminophenol
6-Amino-2,4-dichlorophenol
NSC 658464
2-Amino-4,6-dichloro-1-hydroxybenzene
Identifiers:
SMILES:
Nc1cc(Cl)cc(Cl)c1O
InChI:
InChI=1S/C6H5Cl2NO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
Key Properties
Melting Point
95.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.02 g/mol | CAS Common Chemistry |
| 178.018 g/mol | RDKit | |
| 176.97481914 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.53920000000001 | RDKit |
