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1218789-51-5 molecular structure
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3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy(tert-butyl)dimethylsilane

ChemBase ID: 290749
Molecular Formular: C18H30BBrO3Si
Molecular Mass: 413.2295
Monoisotopic Mass: 412.12406375
SMILES and InChIs

SMILES:
C[Si](C(C)(C)C)(Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Br)c1)C
Canonical SMILES:
Brc1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C18H30BBrO3Si/c1-16(2,3)24(8,9)21-15-11-13(10-14(20)12-15)19-22-17(4,5)18(6,7)23-19/h10-12H,1-9H3
InChIKey:
CXERDKXIELAFHW-UHFFFAOYSA-N

Cite this record

CBID:290749 http://www.chembase.cn/molecule-290749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy(tert-butyl)dimethylsilane
IUPAC Traditional name
3-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy(tert-butyl)dimethylsilane
Synonyms
(3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)(tert-butyl)dimethylsilane
CAS Number
1218789-51-5
PubChem SID
180676280
PubChem CID
46739685

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 46739685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.6255  LogD (pH = 7.4) 6.6255 
Log P 6.6255  Molar Refractivity 95.1649 cm3
Polarizability 41.365894 Å3 Polar Surface Area 27.69 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

PATENTS

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INTERNET

INTERNET

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