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4-Amino-3-Chlorophenol
CAS: 17609-80-2 | C6H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17609-80-2
Molecular Formula:
C6H6ClNO
Molecular Mass:
143.57 g/mol
Names and Synonyms:
4-Amino-3-Chlorophenol
Phenol, 4-amino-3-chloro-
4-Amino-3-chlorophenol
1-Hydroxy-4-amino-3-chlorobenzene
3-Chloro-4-aminophenol
3-Chloro-p-aminophenol
2-Chloro-4-hydroxyaniline
Identifiers:
SMILES:
Nc1ccc(O)cc1Cl
InChI:
InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
Key Properties
Melting Point
159.5 °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 | 143.57 g/mol | CAS Common Chemistry |
| 143.57299999999998 g/mol | RDKit | |
| 143.013791492 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC(O)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNLPXABQLXSICH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159.5 °C | CAS Common Chemistry |
| Name | 4-Amino-3-chlorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6278 | RDKit |
| Molar Refractivity | 37.5292 | RDKit |
