Back to Search
Aurintricarboxylic Acid
CAS: 4431-00-9 | C22H14O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4431-00-9
Molecular Formula:
C22H14O9
Molecular Mass:
422.35 g/mol
Names and Synonyms:
Aurintricarboxylic Acid
Benzoic acid, 3,3′-[(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxy-
1,4-Cyclohexadiene-1-carboxylic acid, 3-[bis(3-carboxy-4-hydroxyphenyl)methylene]-6-oxo-
Aurintricarboxylic acid
Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-
3,3′-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxybenzoic acid]
Aluminon free acid
Aurine tricarboxylic acid
CAC 1098
CP 005240
Identifiers:
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:
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)
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 | 422.35 g/mol | CAS Common Chemistry |
| 422.34500000000014 g/mol | RDKit | |
| 422.06378202799993 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 |
| LogP | 2.4460000000000006 | RDKit |
| Molar Refractivity | 106.02000000000005 | RDKit |
