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Molecule
5-Nitroisophthalic Acid
CAS: 618-88-2 · C8H5NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-88-2
- Molecular Formula
- C8H5NO6
- Molecular Mass
- 211.13 g/mol
Identifiers
CAS Registry Number
618-88-2
SMILES
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChI Key
NBDAHKQJXVLAID-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
Names and Synonyms
- 5-Nitroisophthalic Acid Synonym
- 1,3-Benzenedicarboxylic acid, 5-nitro- Synonym
- Isophthalic acid, 5-nitro- Synonym
- 5-Nitro-1,3-benzenedicarboxylic acid Synonym
- 5-Nitroisophthalic acid Synonym
- 1-Nitrobenzene-3,5-dicarboxylic acid Synonym
- 5-Nitro-m-phthalic acid Synonym
- NSC 66545 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.13 g/mol | CAS Common Chemistry |
| 211.129 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)N(=O)=O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NBDAHKQJXVLAID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C | CAS Common Chemistry |
| Name | 5-Nitroisophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.74000000000001 Ų | RDKit |
| 117.74 Ų | RDKit | |
| 112.9 Ų | chempirical lib | |
| LogP | 0.9912000000000001 | RDKit |
| 0.9912 | RDKit | |
| Molar Refractivity | 47.015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.01168688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 211.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO6.
