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Molecule
3,5-Dicarboxyaniline
CAS: 99-31-0 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-31-0
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
99-31-0
SMILES
Nc1cc(C(=O)O)cc(C(=O)O)c1
InChI Key
KBZFDRWPMZESDI-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,5-Dicarboxyaniline Systematic Name
- 1,3-Benzenedicarboxylic acid, 5-amino- Synonym
- Isophthalic acid, 5-amino- Synonym
- 5-Amino-1,3-benzenedicarboxylic acid Synonym
- 5-Aminoisophthalic acid Synonym
- 3,5-Dicarboxyaniline Synonym
- 5-Aminoisophthalate Synonym
- NSC 60141 Synonym
- Aniline-3,5-dicarboxylic acid Synonym
- 3-Aminoisophthalic acid Synonym
- 5-Amino-m-phthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.147 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 |
| 100.62 Ų | RDKit | |
| LogP | 0.6652000000000002 | RDKit |
| 0.6652 | RDKit | |
| Molar Refractivity | 44.772999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
