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Molecule
4-Chloro-2-Nitrophenol
CAS: 89-64-5 · C6H4ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-64-5
- Molecular Formula
- C6H4ClNO3
- Molecular Mass
- 173.56 g/mol
Identifiers
CAS Registry Number
89-64-5
SMILES
O=[N+]([O-])c1cc(Cl)ccc1O
InChI Key
NWSIFTLPLKCTSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
Names and Synonyms
- 4-Chloro-2-Nitrophenol Synonym
- Phenol, 4-chloro-2-nitro- Synonym
- 4-Chloro-2-nitrophenol Synonym
- 2-Nitro-4-chlorophenol Synonym
- 5-Chloro-2-hydroxynitrobenzene Synonym
- p-Chloro-o-nitrophenol Synonym
- NSC 520345 Synonym
- 4-Chloro-6-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.56 g/mol | CAS Common Chemistry |
| 173.555 g/mol | RDKit | |
| 173.552 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=NWSIFTLPLKCTSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.9537999999999998 | RDKit |
| 1.9538 | RDKit | |
| Molar Refractivity | 39.771200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.987970668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 173.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO3.
