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15086-94-9 molecular structure
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2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

ChemBase ID: 104968
Molecular Formular: C20H8Br4O5
Molecular Mass: 647.89052
Monoisotopic Mass: 643.71052136
SMILES and InChIs

SMILES:
Oc1c(Br)c2c(cc1Br)C1(OC(=O)c3c1cccc3)c1c(O2)c(Br)c(O)c(Br)c1
Canonical SMILES:
O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O
InChI:
InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
InChIKey:
DBZJJPROPLPMSN-UHFFFAOYSA-N

Cite this record

CBID:104968 http://www.chembase.cn/molecule-104968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
IUPAC Traditional name
solvent red 43
bromeosin
Synonyms
2',4',5',7'-Tetrabromofluorescein
Eosin yellowish
Solvent Red 43
EOSIN Y
2′,4′,5′,7′-Tetrabromofluorescein
Acid Red 87
Bromo acid J. TS, XL, or XX
Bromofluorescein
Bronze Bromo ES
Eosin Y
2′,4′,5′,7′-四溴荧光素
四溴荧光黄
曙红 Y
曙红微黄
溶剂红 43
酸性红 87
醇溶伊红
伊红 Y
CAS Number
15086-94-9
EC Number
239-138-3
MDL Number
MFCD00036189
PubChem SID
162092039
24894536
24853789
24857691
PubChem CID
27020
Color Index Number
45380:2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.00245  H Acceptors
H Donor LogD (pH = 5.5) 6.829657 
LogD (pH = 7.4) 4.7812443  Log P 6.9553533 
Molar Refractivity 121.7113 cm3 Polarizability 46.384624 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
spirit: soluble expand Show data source
Absorption Wavelength
λmax 524 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
LM5800000 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
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
Dye Content ~99% expand Show data source
Compostion
Dye content, ~99% expand Show data source
Dye content, 99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C20H8Br4O5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157922 external link
Free Acid
C.I. 45380:2
Dye content: ~ 99%
Sigma Aldrich - E4009 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 230251 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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