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Molecule
4-Amino-3-Chlorophenol Hydrochloride
CAS: 52671-64-4 · C6H7Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52671-64-4
- Molecular Formula
- C6H7Cl2NO
- Molecular Mass
- 180.03 g/mol
Identifiers
CAS Registry Number
52671-64-4
SMILES
Cl.Nc1ccc(O)cc1Cl
InChI Key
RFJVQGMBFQGZPV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO.ClH/c7-5-3-4(9)1-2-6(5)8;/h1-3,9H,8H2;1H
Names and Synonyms
- 4-Amino-3-Chlorophenol Hydrochloride Synonym
- Phenol, 4-amino-3-chloro-, hydrochloride (1:1) Synonym
- Phenol, 4-amino-3-chloro-, hydrochloride Synonym
- 3-Chloro-4-aminophenol hydrochloride Synonym
- 2-Chloro-4-hydroxyaniline hydrochloride Synonym
- 4-Amino-3-chlorophenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.03 g/mol | CAS Common Chemistry |
| 180.034 g/mol | RDKit | |
| 180.028 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC(O)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO.ClH/c7-5-3-4(9)1-2-6(5)8;/h1-3,9H,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RFJVQGMBFQGZPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | 4-Amino-3-chlorophenol hydrochloride | 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 | 2.0496 | RDKit |
| 2.0 | chempirical lib | |
| Molar Refractivity | 44.777200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.990469204 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 = 180.03 g/mol. Edit any field — others recompute live.
