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2,4,6-Trinitrobenzoic Acid
CAS: 129-66-8 | C7H3N3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-66-8
Molecular Formula:
C7H3N3O8
Molecular Mass:
257.11 g/mol
Names and Synonyms:
2,4,6-Trinitrobenzoic Acid
Benzoic acid, 2,4,6-trinitro-
2,4,6-Trinitrobenzoic acid
sym-Trinitrobenzoic acid
Trinitrobenzoic acid
1-Carboxy-2,4,6-trinitrobenzene
TNBA
NSC 133453
2,4,6-Trinitrophenylcarboxylic acid
Identifiers:
SMILES:
O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)
Key Properties
Melting Point
228.7 °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 | 257.11 g/mol | CAS Common Chemistry |
| 257.114 g/mol | RDKit | |
| 256.992014056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trinitrobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(=CC(=CC1N(=O)=O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KAQBNBSMMVTKRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.7 °C | CAS Common Chemistry |
| Name | 2,4,6-Trinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 166.72000000000003 Ų | RDKit |
| LogP | 1.1093999999999997 | RDKit |
| Molar Refractivity | 53.3645 | RDKit |
