Back to Search
Molecule
1-(3,5-Dinitrophenyl)Ethanone
CAS: 14401-75-3 · C8H6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14401-75-3
- Molecular Formula
- C8H6N2O5
- Molecular Mass
- 210.14 g/mol
Identifiers
CAS Registry Number
14401-75-3
SMILES
CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
WGJQPJOLPLYFJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3
Names and Synonyms
- 1-(3,5-Dinitrophenyl)Ethanone Systematic Name
- Ethanone, 1-(3,5-dinitrophenyl)- Synonym
- Acetophenone, 3′,5′-dinitro- Synonym
- 1-(3,5-Dinitrophenyl)ethanone Synonym
- 3,5-Dinitroacetophenone Synonym
- 3′,5′-Dinitroacetophenone Synonym
- NSC 87635 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.14 g/mol | CAS Common Chemistry |
| 210.14499999999998 g/mol | RDKit | |
| 210.145 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C=C(C1)N(=O)=O)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGJQPJOLPLYFJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-(3,5-Dinitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| 93.67 Ų | chempirical lib | |
| LogP | 1.7056 | RDKit |
| Molar Refractivity | 49.755300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 210.027671292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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
Convert
Quick conversion
MW = 210.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O5.
