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850568-14-8 molecular structure
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[4-(tert-butylcarbamoyl)phenyl]boronic acid

ChemBase ID: 74731
Molecular Formular: C11H16BNO3
Molecular Mass: 221.06064
Monoisotopic Mass: 221.12232378
SMILES and InChIs

SMILES:
N(C(C)(C)C)C(=O)c1ccc(cc1)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)C(=O)NC(C)(C)C)O
InChI:
InChI=1S/C11H16BNO3/c1-11(2,3)13-10(14)8-4-6-9(7-5-8)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey:
JAIIZPWLCVMPFA-UHFFFAOYSA-N

Cite this record

CBID:74731 http://www.chembase.cn/molecule-74731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(tert-butylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(tert-butylcarbamoyl)phenylboronic acid
Synonyms
4-(tert-Butylaminocarbonyl)benzeneboronic acid 97%
4-(TERT-BUTYLAMINOCARBONYL)PHENYLBORONIC ACID
4-(tert-Butylaminocarbonyl)phenylboronic acid
N-tert-Butyl 4-boronobenzamide
4-(tert-Butylcarbamoyl)benzeneboronic acid
4-(叔丁基氨甲酰基)苯硼酸
CAS Number
850568-14-8
MDL Number
MFCD03788413
PubChem SID
162039649
PubChem CID
2773312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.597327  H Acceptors
H Donor LogD (pH = 5.5) 1.3708549 
LogD (pH = 7.4) 1.3446091  Log P 1.3712 
Molar Refractivity 58.3842 cm3 Polarizability 23.73332 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-246°C expand Show data source
230-246°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% 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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