Back to Search
Molecule
Delphinidin Chloride
CAS: 528-53-0 · C15H11ClO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-53-0
- Molecular Formula
- C15H11ClO7
- Molecular Mass
- 338.70 g/mol
Identifiers
CAS Registry Number
528-53-0
SMILES
Cl.[O-]c1c(O)cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc1O
InChI Key
FFNDMZIBVDSQFI-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H
Names and Synonyms
- Delphinidin Chloride Synonym
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride (1:1) Synonym
- Flavylium, 3,3′,4′,5,5′,7-hexahydroxy-, chloride Synonym
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-, chloride Synonym
- Delphinidin Synonym
- Delphinidin chloride Synonym
- Ephdine Synonym
- 3,3′,4′,5,5′,7-Hexahydroxyflavylium chloride Synonym
- 3,3′,4′,5,5′,7-Hexahydroxy-2-phenylbenzopyrylium chloride Synonym
- Delphinidine Synonym
- Delphinidol Synonym
- Delfinidol chloride Synonym
- IdB 1056 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.70 g/mol | CAS Common Chemistry |
| 338.699 g/mol | RDKit | |
| 338.696 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=C(O)C(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FFNDMZIBVDSQFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C | CAS Common Chemistry |
| Name | Delphinidin chloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 135.51000000000002 Ų | RDKit |
| 135.51 Ų | RDKit | |
| LogP | 2.4042999999999997 | RDKit |
| 2.4043 | RDKit | |
| Molar Refractivity | 81.07499999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 338.01933037199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 338.70 g/mol. Edit any field — others recompute live.
