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Molecule
Aurintricarboxylic Acid
CAS: 4431-00-9 · C22H14O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4431-00-9
- Molecular Formula
- C22H14O9
- Molecular Mass
- 422.35 g/mol
Identifiers
CAS Registry Number
4431-00-9
SMILES
O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChI Key
GIXWDMTZECRIJT-UHFFFAOYSA-N
InChI
InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
Names and Synonyms
- Aurintricarboxylic Acid Common Name
- Benzoic acid, 3,3′-[(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxy- Synonym
- 1,4-Cyclohexadiene-1-carboxylic acid, 3-[bis(3-carboxy-4-hydroxyphenyl)methylene]-6-oxo- Synonym
- Aurintricarboxylic acid Synonym
- Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy- Synonym
- 3,3′-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxybenzoic acid] Synonym
- Aluminon free acid Synonym
- Aurine tricarboxylic acid Synonym
- CAC 1098 Synonym
- CP 005240 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.35 g/mol | CAS Common Chemistry |
| 422.34500000000014 g/mol | RDKit | |
| 422.345 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aurintricarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(C=CC1=O)=C(C2=CC=C(O)C(=C2)C(=O)O)C3=CC=C(O)C(=C3)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=GIXWDMTZECRIJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aurintricarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 169.42999999999998 Ų | RDKit |
| 169.43 Ų | RDKit | |
| LogP | 2.4460000000000006 | RDKit |
| 2.446 | RDKit | |
| Molar Refractivity | 106.02000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 422.06378202799993 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 |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 422.35 g/mol. Edit any field — others recompute live.
