Back to Search
Pelargonidin
CAS: 134-04-3 | C15H11ClO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134-04-3
Molecular Formula:
C15H11ClO5
Molecular Mass:
306.70 g/mol
Names and Synonyms:
Pelargonidin
1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1)
Pelargonidin
Flavylium, 3,4′,5,7-tetrahydroxy-, chloride
1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, chloride
3,4′,5,7-Tetrahydroxyflavylium chloride
Pelargonidin chloride
Pelargonidol chloride
Identifiers:
SMILES:
Cl.[O-]c1cc2c(O)cc(O)cc2[o+]c1-c1ccc(O)cc1
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
Key Properties
Melting Point
>350 °C
CAS Common Chemistry
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 | 306.70 g/mol | CAS Common Chemistry |
| 306.701 g/mol | RDKit | |
| 306.029501132 g/mol | RDKit | |
| 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 |
| Pelargonidin | 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 | RDKit |
