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Aurin
CAS: 603-45-2 | C19H14O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
603-45-2
Molecular Formula:
C19H14O3
Molecular Mass:
290.32 g/mol
Names and Synonyms:
Aurin
2,5-Cyclohexadien-1-one, 4-[bis(4-hydroxyphenyl)methylene]-
Aurin
2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)methylene]-
4-[Bis(4-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one
C.I. 43800
Aurine
Corallin
Corallin Spirit Soluble
4-(p,p′-Dihydroxybenzhydrylidene)-2,5-cyclohexadien-1-one
p-Rosolic acid
Spirit Aurine
Aurin 555
4,4′-Dihydroxyfuchsone
Pararosolic acid
Rosalic acid
NSC 7805
4-[Bis(p-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one
Identifiers:
SMILES:
O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChI:
InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
Key Properties
Melting Point
309 °C (decomp)
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 | 290.32 g/mol | CAS Common Chemistry |
| 290.31800000000004 g/mol | RDKit | |
| 290.094294308 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aurin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(C=C1)=C(C2=CC=C(O)C=C2)C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H | CAS Common Chemistry |
| InChI Key | InChIKey=FYEHYMARPSSOBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 309 °C (decomp) | CAS Common Chemistry |
| Name | Aurin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.594800000000001 | RDKit |
| Molar Refractivity | 85.52260000000004 | RDKit |
