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Molecule
2-Hydroxy-5-Chloro-3-Nitroacetophenone
CAS: 84942-40-5 · C8H6ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84942-40-5
- Molecular Formula
- C8H6ClNO4
- Molecular Mass
- 215.59 g/mol
Identifiers
CAS Registry Number
84942-40-5
SMILES
CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O
InChI Key
IUNBIQBAYUBIFD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
Names and Synonyms
- 2-Hydroxy-5-Chloro-3-Nitroacetophenone Systematic Name
- 5′-Chloro-3′-nitro-2′-hydroxyacetophenone Synonym
- Ethanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)- Synonym
- Acetophenone, 5′-chloro-2′-hydroxy-3′-nitro- Synonym
- 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethanone Synonym
- 2-Acetyl-4-chloro-6-nitrophenol Synonym
- 2-Hydroxy-5-chloro-3-nitroacetophenone Synonym
- 5′-Chloro-2′-hydroxy-3′-nitroacetophenone Synonym
- 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.59 g/mol | CAS Common Chemistry |
| 215.59199999999998 g/mol | RDKit | |
| 215.592 g/mol | RDKit | |
| 215.589 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(Cl)=CC(=C1O)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUNBIQBAYUBIFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | 2-Hydroxy-5-chloro-3-nitroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 2.1564 | RDKit |
| Molar Refractivity | 49.775700000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.998535352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 215.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO4.
