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Calconcarboxylic Acid
CAS: 3737-95-9 | C21H14N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3737-95-9
Molecular Formula:
C21H14N2O7S
Molecular Mass:
438.42 g/mol
Names and Synonyms:
Calconcarboxylic Acid
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]-
2-Naphthoic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthyl)azo]-
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthalenyl)azo]-
3-Hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]-2-naphthalenecarboxylic acid
NN
Patton-Reeder indicator
Calconcarboxylic acid
2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acid
Calcon-3-carboxylic acid
Patton and Reeder's indicator
Kalces
2-Hydroxy-1-(2-hydroxy-4-sulpho-1-naphthylazo)-3-naphthoic acid
NSC 97307
Cal-Red
3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)-2-naphthalenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O
InChI:
InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)
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 | 438.42 g/mol | CAS Common Chemistry |
| 438.41700000000014 g/mol | RDKit | |
| 438.0521717879999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calconcarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2C(N=NC3=C(O)C=C(C=4C=CC=CC34)S(=O)(=O)O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=MVQBFZXBLLMXGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calconcarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 156.84999999999997 Ų | RDKit |
| LogP | 4.7645000000000035 | RDKit |
| Molar Refractivity | 112.17550000000003 | RDKit |
