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Molecule
2′-Chloro-5′-Nitroacetophenone
CAS: 23082-50-0 · C8H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23082-50-0
- Molecular Formula
- C8H6ClNO3
- Molecular Mass
- 199.59 g/mol
Identifiers
CAS Registry Number
23082-50-0
SMILES
CC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChI Key
PNXVQYABDFYOFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
Names and Synonyms
- 2′-Chloro-5′-Nitroacetophenone Systematic Name
- Ethanone, 1-(2-chloro-5-nitrophenyl)- Synonym
- Acetophenone, 2′-chloro-5′-nitro- Synonym
- 1-(2-Chloro-5-nitrophenyl)ethanone Synonym
- 2′-Chloro-5′-nitroacetophenone Synonym
- 2-Chloro-5-nitroacetophenone Synonym
- 1-(2-Chloro-5-nitrophenyl)-ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.59 g/mol | CAS Common Chemistry |
| 199.593 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(=CC=C1Cl)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNXVQYABDFYOFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2′-Chloro-5′-nitroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.4508 | RDKit |
| Molar Refractivity | 48.110900000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 199.003620732 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.
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MW = 199.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO3.
