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Molecule
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
Identifiers
CAS Registry Number
603-45-2
SMILES
O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChI Key
FYEHYMARPSSOBO-UHFFFAOYSA-N
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
Names and Synonyms
- Aurin Synonym
- 2,5-Cyclohexadien-1-one, 4-[bis(4-hydroxyphenyl)methylene]- Synonym
- Aurin Synonym
- 2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)methylene]- Synonym
- 4-[Bis(4-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one Synonym
- C.I. 43800 Synonym
- Aurine Synonym
- Corallin Synonym
- Corallin Spirit Soluble Synonym
- 4-(p,p′-Dihydroxybenzhydrylidene)-2,5-cyclohexadien-1-one Synonym
- p-Rosolic acid Synonym
- Spirit Aurine Synonym
- Aurin 555 Synonym
- 4,4′-Dihydroxyfuchsone Synonym
- Pararosolic acid Synonym
- Rosalic acid Synonym
- NSC 7805 Synonym
- 4-[Bis(p-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.32 g/mol | CAS Common Chemistry |
| 290.31800000000004 g/mol | RDKit | |
| 290.318 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 |
| 3.5948 | RDKit | |
| Molar Refractivity | 85.52260000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 290.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 290.32 g/mol. Edit any field — others recompute live.
