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Molecule
3,3′-Dicarboxy-4,4′-Diaminodiphenylmethane
CAS: 7330-46-3 · C15H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7330-46-3
- Molecular Formula
- C15H14N2O4
- Molecular Mass
- 286.29 g/mol
Identifiers
CAS Registry Number
7330-46-3
SMILES
Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChI Key
QRUWUSOUUMPANJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)
Names and Synonyms
- 3,3′-Dicarboxy-4,4′-Diaminodiphenylmethane Synonym
- Benzoic acid, 3,3′-methylenebis[6-amino- Synonym
- Anthranilic acid, 5,5′-methylenedi- Synonym
- 3,3′-Methylenebis[6-aminobenzoic acid] Synonym
- 4,4′-Diaminodiphenylmethane-3,3′-dicarboxylic acid Synonym
- 3,3′-Dicarboxy-4,4′-diaminodiphenylmethane Synonym
- 5,5′-Methylenedianthranilic acid Synonym
- 5,5′-Methylenebis[2-aminobenzoic acid] Synonym
- 4,4′-Diamino-3,3′-dicarboxydiphenylmethane Synonym
- Bis(4-amino-3-carboxyphenyl)methane Synonym
- Benzoic acid, 5,5′-methylenebis[2-amino- Synonym
- NCI 37136 Synonym
- CB 37136 Synonym
- MBAA Synonym
- NSC 37136 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.29 g/mol | CAS Common Chemistry |
| 286.287 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N)CC2=CC=C(N)C(=C2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2O4/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QRUWUSOUUMPANJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-248 °C | CAS Common Chemistry |
| Name | 3,3′-Dicarboxy-4,4′-diaminodiphenylmethane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | 1.8382000000000003 | RDKit |
| 1.8382 | RDKit | |
| Molar Refractivity | 78.43340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 286.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 286.29 g/mol. Edit any field — others recompute live.
