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603-45-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:108536 http://www.chembase.cn/molecule-108536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.635548  H Acceptors
H Donor LogD (pH = 5.5) 3.8521056 
LogD (pH = 7.4) 3.827688  Log P 3.8524215 
Molar Refractivity 98.0431 cm3 Polarizability 32.713554 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
Melting Point
308 °C (decomp.) expand Show data source
Flash Point
308 °C expand Show data source
Density
1.283 g cm-3 expand Show data source
Absorption Wavelength
λmax 482 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36 R37 R38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
for microscopy expand Show data source
JIS special grade expand Show data source
Compostion
Dye content, 85% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
pH Range
5.0 - 6.8, yellow to pink expand Show data source
Empirical Formula (Hill Notation)
C19H14O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207730 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05207729 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 861324 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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