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957035-13-1 molecular structure
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(2-bromo-6-ethoxyphenyl)boronic acid

ChemBase ID: 32649
Molecular Formular: C8H10BBrO3
Molecular Mass: 244.8782
Monoisotopic Mass: 243.99063658
SMILES and InChIs

SMILES:
c1(c(cccc1OCC)Br)B(O)O
Canonical SMILES:
CCOc1cccc(c1B(O)O)Br
InChI:
InChI=1S/C8H10BBrO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5,11-12H,2H2,1H3
InChIKey:
ASWKELCQKXPWGQ-UHFFFAOYSA-N

Cite this record

CBID:32649 http://www.chembase.cn/molecule-32649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromo-6-ethoxyphenyl)boronic acid
IUPAC Traditional name
2-bromo-6-ethoxyphenylboronic acid
Synonyms
2-Bromo-6-ethoxyphenylboronic acid
2-Borono-3-bromophenetole
2-Bromo-6-ethoxybenzeneboronic acid 98%
CAS Number
957035-13-1
MDL Number
MFCD09475869
PubChem SID
160995956
PubChem CID
44118571

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.149854  H Acceptors
H Donor LogD (pH = 5.5) 2.5204337 
LogD (pH = 7.4) 2.45063  Log P 2.5214 
Molar Refractivity 49.4381 cm3 Polarizability 20.754108 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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