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5-Nitroisophthalic Acid
CAS: 618-88-2 | C8H5NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-88-2
Molecular Formula:
C8H5NO6
Molecular Mass:
211.13 g/mol
Names and Synonyms:
5-Nitroisophthalic Acid
1,3-Benzenedicarboxylic acid, 5-nitro-
Isophthalic acid, 5-nitro-
5-Nitro-1,3-benzenedicarboxylic acid
5-Nitroisophthalic acid
1-Nitrobenzene-3,5-dicarboxylic acid
5-Nitro-m-phthalic acid
NSC 66545
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
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)
Key Properties
Melting Point
255-256 °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 | 211.13 g/mol | CAS Common Chemistry |
| 211.129 g/mol | RDKit | |
| 211.01168688 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 |
| LogP | 0.9912000000000001 | RDKit |
| Molar Refractivity | 47.015 | RDKit |
