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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
Names and Synonyms:
2-Hydroxy-5-Chloro-3-Nitroacetophenone
5′-Chloro-3′-nitro-2′-hydroxyacetophenone
Ethanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)-
Acetophenone, 5′-chloro-2′-hydroxy-3′-nitro-
1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethanone
2-Acetyl-4-chloro-6-nitrophenol
2-Hydroxy-5-chloro-3-nitroacetophenone
5′-Chloro-2′-hydroxy-3′-nitroacetophenone
1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
Key Properties
Melting Point
133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.59 g/mol | CAS Common Chemistry |
| 215.59199999999998 g/mol | RDKit | |
| 214.998535352 g/mol | RDKit | |
| 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 |
| LogP | 2.1564 | RDKit |
| Molar Refractivity | 49.775700000000015 | RDKit |
