4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one

• ChemBase ID: 108536
• Molecular Formular: C19H14O3
• Molecular Mass: 290.31266
• Monoisotopic Mass: 290.09429431
• SMILES: Oc1ccc(cc1)/C(=C/1\C=CC(=O)C=C1)/c1ccc(O)cc1
• Canonical SMILES: O=C1C=C/C(=C(\c2ccc(cc2)O)/c2ccc(cc2)O)/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
• InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: aurin
• Synonyms: Rosolic acid; CORALLIN YELLOW; CORALLIN (FREE ACID); Aurin; corallin; p-rosolic acin; C.I. 43800; Aurin; 4-[Bis(4-hydroxyphenyl)methylene]-2,5-cyclohexadienone; p-Rosolic acid; 蔷薇酸; p-Rosolic acid

Database IDs

• CAS Number: 603-45-2
• EC Number: 210-041-8
• MDL Number: MFCD00001624
• Beilstein Number: 2055205
• Merck Index: 14881
• PubChem SID: 24888536; 162088907
• PubChem CID: 5100
• CHEMBL: 210868
• Chemspider ID: 4921
• Wikipedia Title: Aurin
• Color Index Number: 43800

CALCULATED PROPERTIES

• Acid pKa: 8.635548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8521056
• LogD (pH = 7.4): 3.827688
• Log P: 3.8524215
• Molar Refractivity: 98.0431 cm^3
• Polarizability: 32.713554 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Melting Point: 308 °C (decomp.)
• Flash Point: 308 °C
• Density: 1.283 g cm^-3
• Absorption Wavelength: λmax 482 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36 R37 R38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: for microscopy; JIS special grade
• Compostion: Dye content, 85%
• pH Range: 5.0 - 6.8, yellow to pink
• Empirical Formula (Hill Notation): C19H14O3

DETAILS

MP Biomedicals - 05207730

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05207729

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 861324

Packaging
25, 100 g in glass bottle