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13027-28-6 molecular structure
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4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 112011
Molecular Formular: C20H10Br4O4
Molecular Mass: 633.907
Monoisotopic Mass: 629.7312568
SMILES and InChIs

SMILES:
Oc1ccc(cc1)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)cc1
Canonical SMILES:
Oc1ccc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1ccc(cc1)O
InChI:
InChI=1S/C20H10Br4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H
InChIKey:
GNJLVMKERYSIAI-UHFFFAOYSA-N

Cite this record

CBID:112011 http://www.chembase.cn/molecule-112011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
Synonyms
TETRABROMOPHENOLPHTHALEIN SODIUM SALT
CAS Number
13027-28-6
PubChem SID
162097262
PubChem CID
83058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222189 external link Add to cart Please log in.
Data Source Data ID
PubChem 83058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.157403  H Acceptors
H Donor LogD (pH = 5.5) 7.428217 
LogD (pH = 7.4) 7.420797  Log P 7.428312 
Molar Refractivity 121.5285 cm3 Polarizability 46.21037 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222189 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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