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4-Chloro-3,5-Dinitrobenzoic Acid
CAS: 118-97-8 | C7H3ClN2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-97-8
Molecular Formula:
C7H3ClN2O6
Molecular Mass:
246.56 g/mol
Names and Synonyms:
4-Chloro-3,5-Dinitrobenzoic Acid
Benzoic acid, 4-chloro-3,5-dinitro-
4-Chloro-3,5-dinitrobenzoic acid
3,5-Dinitro-4-chlorobenzoic acid
NSC 76583
4-Chloro-3,5-dinitrobenzenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
Key Properties
Boiling Point
161.5 °C
CAS Common Chemistry
Melting Point
161-163 °C @ Solvent: Ethanol
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 | 246.56 g/mol | CAS Common Chemistry |
| 246.56199999999998 g/mol | RDKit | |
| 245.967963496 g/mol | RDKit | |
| Boiling Point | 161.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C(Cl)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PCTFIHOVQYYAMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Chloro-3,5-dinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.58000000000001 Ų | RDKit |
| LogP | 1.8546000000000002 | RDKit |
| Molar Refractivity | 51.720099999999995 | RDKit |
