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Molecule
4-Amino-3-Chlorophenol
CAS: 17609-80-2 · C6H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17609-80-2
- Molecular Formula
- C6H6ClNO
- Molecular Mass
- 143.57 g/mol
Identifiers
CAS Registry Number
17609-80-2
SMILES
Nc1ccc(O)cc1Cl
InChI Key
PNLPXABQLXSICH-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
Names and Synonyms
- 4-Amino-3-Chlorophenol Synonym
- Phenol, 4-amino-3-chloro- Synonym
- 4-Amino-3-chlorophenol Synonym
- 1-Hydroxy-4-amino-3-chlorobenzene Synonym
- 3-Chloro-4-aminophenol Synonym
- 3-Chloro-p-aminophenol Synonym
- 2-Chloro-4-hydroxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.57 g/mol | CAS Common Chemistry |
| 143.57299999999998 g/mol | RDKit | |
| 143.573 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 143.013791492 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 = 143.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClNO.
