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2,3-Diaminobenzoic Acid
CAS: 603-81-6 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-81-6
Molecular Formula:
C7H8N2O2
Molecular Mass:
152.15 g/mol
Names and Synonyms:
2,3-Diaminobenzoic Acid
Benzoic acid, 2,3-diamino-
2,3-Diaminobenzoic acid
3-Carboxy-1,2-diaminobenzene
3-Carboxy-o-phenylenediamine
Identifiers:
SMILES:
Nc1cccc(C(=O)O)c1N
InChI:
InChI=1S/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,8-9H2,(H,10,11)
Key Properties
Melting Point
189-190 °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 | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| 152.058577496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,8-9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KKTUQAYCCLMNOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 2,3-Diaminobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | 0.5491999999999999 | RDKit |
| Molar Refractivity | 42.226099999999995 | RDKit |
