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3-Nitrophthalic Acid
CAS: 603-11-2 | C8H5NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-11-2
Molecular Formula:
C8H5NO6
Molecular Mass:
211.13 g/mol
Names and Synonyms:
3-Nitrophthalic Acid
1,2-Benzenedicarboxylic acid, 3-nitro-
Phthalic acid, 3-nitro-
3-Nitro-1,2-benzenedicarboxylic acid
3-Nitrophthalic acid
m-Nitrophthalic acid
o-Nitrophthalic acid
NSC 3120
Identifiers:
SMILES:
O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChI:
InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
Key Properties
Melting Point
214 °C (decomp)
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 |
| 211.12899999999996 g/mol | RDKit | |
| 211.01168688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1C(=O)O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KFIRODWJCYBBHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C (decomp) | CAS Common Chemistry |
| Name | 3-Nitrophthalic 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 | 117.74 Ų | RDKit |
| LogP | 0.9911999999999999 | RDKit |
| Molar Refractivity | 47.015 | RDKit |
