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1150561-62-8 molecular structure
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2-[3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 291270
Molecular Formular: C18H27B2BrO4
Molecular Mass: 408.93058
Monoisotopic Mass: 408.12788214
SMILES and InChIs

SMILES:
Brc1cc(B2OC(C)(C)C(C)(C)O2)cc(B2OC(C)(C)C(C)(C)O2)c1
Canonical SMILES:
Brc1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C18H27B2BrO4/c1-15(2)16(3,4)23-19(22-15)12-9-13(11-14(21)10-12)20-24-17(5,6)18(7,8)25-20/h9-11H,1-8H3
InChIKey:
SBTVIDRGECAWAZ-UHFFFAOYSA-N

Cite this record

CBID:291270 http://www.chembase.cn/molecule-291270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2,2'-(5-Bromo-1,3-phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CAS Number
1150561-62-8
MDL Number
MFCD12026095
PubChem SID
180676801
PubChem CID
46739467

DATA SOURCES

DATA SOURCES

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Bide Pharmatech
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Data Source Data ID
PubChem 46739467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.546  LogD (pH = 7.4) 6.546 
Log P 6.546  Molar Refractivity 92.991 cm3
Polarizability 40.383785 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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