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850568-54-6 molecular structure
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{4-[(tert-butoxy)carbonyl]phenyl}boronic acid

ChemBase ID: 53006
Molecular Formular: C11H15BO4
Molecular Mass: 222.0454
Monoisotopic Mass: 222.10633936
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(=O)OC(C)(C)C)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)C(=O)OC(C)(C)C)O
InChI:
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7,14-15H,1-3H3
InChIKey:
QMVMDYSTJSUDKC-UHFFFAOYSA-N

Cite this record

CBID:53006 http://www.chembase.cn/molecule-53006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(tert-butoxy)carbonyl]phenyl}boronic acid
IUPAC Traditional name
4-(tert-butoxycarbonyl)phenylboronic acid
Synonyms
4-(t-Butoxycarbonyl)phenylboronic acid
tert-Butyl 4-boronobenzoate
4-(tert-Butoxycarbonyl)benzeneboronic acid
(4-(tert-Butoxycarbonyl)phenyl)boronic acid
4-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID
CAS Number
850568-54-6
MDL Number
MFCD03411946
PubChem SID
162057769
PubChem CID
2773301

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.508998  H Acceptors
H Donor LogD (pH = 5.5) 2.6207771 
LogD (pH = 7.4) 2.5888293  Log P 2.6212 
Molar Refractivity 56.4344 cm3 Polarizability 23.483725 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-106°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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