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Molecule
2,4-Dichloro-3-Aminophenol Hydrochloride
CAS: 61693-43-4 · C6H6Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61693-43-4
- Molecular Formula
- C6H6Cl3NO
- Molecular Mass
- 214.48 g/mol
Identifiers
CAS Registry Number
61693-43-4
SMILES
Cl.Nc1c(Cl)ccc(O)c1Cl
InChI Key
MQWQWQBIVSVACH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2NO.ClH/c7-3-1-2-4(10)5(8)6(3)9;/h1-2,10H,9H2;1H
Names and Synonyms
- 2,4-Dichloro-3-Aminophenol Hydrochloride Synonym
- Phenol, 3-amino-2,4-dichloro-, hydrochloride (1:1) Synonym
- Phenol, 3-amino-2,4-dichloro-, hydrochloride Synonym
- 2,4-Dichloro-3-aminophenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.48 g/mol | CAS Common Chemistry |
| 214.479 g/mol | RDKit | |
| 214.47 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(O)C(Cl)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO.ClH/c7-3-1-2-4(10)5(8)6(3)9;/h1-2,10H,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MQWQWQBIVSVACH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-3-aminophenol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.703 | RDKit |
| 2.57 | chempirical lib | |
| Molar Refractivity | 49.78720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.951496852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 214.48 g/mol. Edit any field — others recompute live.
