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Molecule
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
Identifiers
CAS Registry Number
129-66-8
SMILES
O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
KAQBNBSMMVTKRN-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,4,6-Trinitrobenzoic Acid Synonym
- Benzoic acid, 2,4,6-trinitro- Synonym
- 2,4,6-Trinitrobenzoic acid Synonym
- sym-Trinitrobenzoic acid Synonym
- Trinitrobenzoic acid Synonym
- 1-Carboxy-2,4,6-trinitrobenzene Synonym
- TNBA Synonym
- NSC 133453 Synonym
- 2,4,6-Trinitrophenylcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.11 g/mol | CAS Common Chemistry |
| 257.114 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 |
| 166.72 Ų | RDKit | |
| 152.2 Ų | chempirical lib | |
| LogP | 1.1093999999999997 | RDKit |
| 1.1094 | RDKit | |
| Molar Refractivity | 53.3645 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.992014056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 257.11 g/mol. Edit any field — others recompute live.
