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2,4-Dinitrophenylacetic Acid
CAS: 643-43-6 | C8H6N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
643-43-6
Molecular Formula:
C8H6N2O6
Molecular Mass:
226.14 g/mol
Names and Synonyms:
2,4-Dinitrophenylacetic Acid
Benzeneacetic acid, 2,4-dinitro-
Acetic acid, (2,4-dinitrophenyl)-
2,4-Dinitrobenzeneacetic acid
2,4-Dinitrophenylacetic acid
NSC 6225
2-(2,4-Dinitrophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
Key Properties
Melting Point
172 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.14 g/mol | CAS Common Chemistry |
| 226.14399999999998 g/mol | RDKit | |
| 226.022585912 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KCNISYPADDTFDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.58000000000001 Ų | RDKit |
| LogP | 1.1300999999999999 | RDKit |
| Molar Refractivity | 51.0906 | RDKit |
