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3,5-Dicarboxyaniline
CAS: 99-31-0 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-31-0
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
3,5-Dicarboxyaniline
1,3-Benzenedicarboxylic acid, 5-amino-
Isophthalic acid, 5-amino-
5-Amino-1,3-benzenedicarboxylic acid
5-Aminoisophthalic acid
3,5-Dicarboxyaniline
5-Aminoisophthalate
NSC 60141
Aniline-3,5-dicarboxylic acid
3-Aminoisophthalic acid
5-Amino-m-phthalic acid
Identifiers:
SMILES:
Nc1cc(C(=O)O)cc(C(=O)O)c1
InChI:
InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
Key Properties
Melting Point
360 °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 | 181.15 g/mol | CAS Common Chemistry |
| 181.147 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N)=CC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KBZFDRWPMZESDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 360 °C | CAS Common Chemistry |
| Name | 3,5-Dicarboxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| LogP | 0.6652000000000002 | RDKit |
| Molar Refractivity | 44.772999999999996 | RDKit |
