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Molecule
3,4-Diaminobenzoic Acid
CAS: 619-05-6 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-05-6
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
619-05-6
SMILES
Nc1ccc(C(=O)O)cc1N
InChI Key
HEMGYNNCNNODNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)
Names and Synonyms
- 3,4-Diaminobenzoic Acid Synonym
- Benzoic acid, 3,4-diamino- Synonym
- 3,4-Diaminobenzoic acid Synonym
- 4-Carboxy-o-phenylenediamine Synonym
- 4-Carboxy-1,2-diaminobenzene Synonym
- 4-Carboxy-1,2-benzenediamine Synonym
- 4-Carboxyphenyldiamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HEMGYNNCNNODNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 3,4-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 | 0.5492000000000001 | RDKit |
| 0.5492 | RDKit | |
| Molar Refractivity | 42.226099999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.15 g/mol. Edit any field — others recompute live.
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