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Molecule
Cyanidin Chloride
CAS: 528-58-5 · C15H11ClO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 528-58-5
- Molecular Formula
- C15H11ClO6
- Molecular Mass
- 322.70 g/mol
Identifiers
CAS Registry Number
528-58-5
SMILES
Cl.[O-]c1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)c(O)c1
InChI Key
COAWNPJQKJEHPG-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O6.ClH/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-6H,(H4-,16,17,18,19,20);1H
Names and Synonyms
- Cyanidin Chloride Synonym
- Flavylium, 3,3′,4′,5,7-pentahydroxy-, chloride Synonym
- 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride Synonym
- Cyanidol Synonym
- Cyanidin Synonym
- Cyanidin chloride Synonym
- 3,3′,4′,5,7-Pentahydroxyflavylium chloride Synonym
- 3,3′,4′,5,7-Pentahydroxy-2-phenylbenzopyrylium chloride Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride Synonym
- Cyanidol chloride Synonym
- IdB 1027 Synonym
- 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride (1:1) Synonym
- Cyanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.70 g/mol | CAS Common Chemistry |
| 322.70000000000005 g/mol | RDKit | |
| 322.7 g/mol | RDKit | |
| 322.697 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O6.ClH/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-6H,(H4-,16,17,18,19,20);1H | CAS Common Chemistry |
| InChI Key | InChIKey=COAWNPJQKJEHPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Cyanidin chloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 115.28 Ų | RDKit |
| LogP | 2.6986999999999997 | RDKit |
| 2.6987 | RDKit | |
| Molar Refractivity | 79.41019999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 322.024415752 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
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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 = 322.70 g/mol. Edit any field — others recompute live.
