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1073339-03-3 molecular structure
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2-(3-bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 290770
Molecular Formular: C14H20BBrO3
Molecular Mass: 327.0218
Monoisotopic Mass: 326.0688869
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(c2cc(OCC)cc(Br)c2)O1
Canonical SMILES:
CCOc1cc(cc(c1)Br)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H20BBrO3/c1-6-17-12-8-10(7-11(16)9-12)15-18-13(2,3)14(4,5)19-15/h7-9H,6H2,1-5H3
InChIKey:
JPVRJWZQGKYTEV-UHFFFAOYSA-N

Cite this record

CBID:290770 http://www.chembase.cn/molecule-290770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3-bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(3-Bromo-5-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
1073339-03-3
PubChem SID
180676301
PubChem CID
46739678

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 46739678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.782  LogD (pH = 7.4) 4.782 
Log P 4.782  Molar Refractivity 74.5477 cm3
Polarizability 31.101337 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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