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1024017-53-5 molecular structure
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{4-[(tert-butoxy)methyl]phenyl}boronic acid

ChemBase ID: 10773
Molecular Formular: C11H17BO3
Molecular Mass: 208.06188
Monoisotopic Mass: 208.1270748
SMILES and InChIs

SMILES:
c1(ccc(cc1)COC(C)(C)C)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)COC(C)(C)C)O
InChI:
InChI=1S/C11H17BO3/c1-11(2,3)15-8-9-4-6-10(7-5-9)12(13)14/h4-7,13-14H,8H2,1-3H3
InChIKey:
SWBBCXVELDRAPH-UHFFFAOYSA-N

Cite this record

CBID:10773 http://www.chembase.cn/molecule-10773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(tert-butoxy)methyl]phenyl}boronic acid
IUPAC Traditional name
4-(tert-butoxymethyl)phenylboronic acid
Synonyms
4-Boronobenzyl tert-butyl ether
4-(tert-Butoxymethyl)benzeneboronic acid
4-TERT-BUTOXYMETHYLPHENYLBORONIC ACID
4-(tert-Butoxymethyl)phenylboronic acid
CAS Number
1024017-53-5
MDL Number
MFCD03701685
PubChem SID
160974080
PubChem CID
3708480

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.746524  H Acceptors
H Donor LogD (pH = 5.5) 2.2163553 
LogD (pH = 7.4) 2.1975746  Log P 2.2166 
Molar Refractivity 55.9762 cm3 Polarizability 23.42581 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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