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Molecule
Calconcarboxylic Acid
CAS: 3737-95-9 · C21H14N2O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3737-95-9
- Molecular Formula
- C21H14N2O7S
- Molecular Mass
- 438.42 g/mol
Identifiers
CAS Registry Number
3737-95-9
SMILES
O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O
InChI Key
MVQBFZXBLLMXGS-UHFFFAOYSA-N
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)
Names and Synonyms
- Calconcarboxylic Acid Common Name
- 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]- Synonym
- 2-Naphthoic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthyl)azo]- Synonym
- 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthalenyl)azo]- Synonym
- 3-Hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]-2-naphthalenecarboxylic acid Synonym
- NN Synonym
- Patton-Reeder indicator Synonym
- Calconcarboxylic acid Synonym
- 2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acid Synonym
- Calcon-3-carboxylic acid Synonym
- Patton and Reeder's indicator Synonym
- Kalces Synonym
- 2-Hydroxy-1-(2-hydroxy-4-sulpho-1-naphthylazo)-3-naphthoic acid Synonym
- NSC 97307 Synonym
- Cal-Red Synonym
- 3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)-2-naphthalenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.42 g/mol | CAS Common Chemistry |
| 438.41700000000014 g/mol | RDKit | |
| 438.417 g/mol | RDKit | |
| 438.41 g/mol | chempirical lib | |
| 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 |
| 156.85 Ų | RDKit | |
| LogP | 4.7645000000000035 | RDKit |
| 4.7645 | RDKit | |
| Molar Refractivity | 112.17550000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 438.0521717879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 438.42 g/mol. Edit any field — others recompute live.
