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Molecule
Pelargonidin
CAS: 134-04-3 · C15H11ClO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-04-3
- Molecular Formula
- C15H11ClO5
- Molecular Mass
- 306.70 g/mol
Identifiers
CAS Registry Number
134-04-3
SMILES
Cl.[O-]c1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)cc1
InChI Key
YPVZJXMTXCOTJN-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
Names and Synonyms
- Pelargonidin Synonym
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1) Synonym
- Pelargonidin Synonym
- Flavylium, 3,4′,5,7-tetrahydroxy-, chloride Synonym
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride Synonym
- 3,4′,5,7-Tetrahydroxyflavylium chloride Synonym
- Pelargonidin chloride Synonym
- Pelargonidol chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.70 g/mol | CAS Common Chemistry |
| 306.701 g/mol | RDKit | |
| 306.698 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pelargonidin | CAS Common Chemistry |
| Canonical SMILES | [Cl-].OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(O)C3C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C | CAS Common Chemistry |
| Name | Pelargonidin chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.05 Ų | RDKit |
| LogP | 2.9931 | RDKit |
| Molar Refractivity | 77.7454 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.029501132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
80
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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
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MW = 306.70 g/mol. Edit any field — others recompute live.
