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874219-26-8 molecular structure
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[3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid

ChemBase ID: 98058
Molecular Formular: C11H15BFNO3
Molecular Mass: 239.0511032
Monoisotopic Mass: 239.11290197
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)F)C(=O)NC(C)(C)C)(O)O
Canonical SMILES:
OB(c1ccc(c(c1)C(=O)NC(C)(C)C)F)O
InChI:
InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-6-7(12(16)17)4-5-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey:
KHTWLZNHMILCQS-UHFFFAOYSA-N

Cite this record

CBID:98058 http://www.chembase.cn/molecule-98058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid
IUPAC Traditional name
3-(tert-butylcarbamoyl)-4-fluorophenylboronic acid
Synonyms
3-(tert-Butylcarbamoyl)-4-fluorobenzeneboronic acid 98%
3-tert-Butylcarbamoyl-4-fluorophenylboronic acid
N-tert-Butyl 5-borono-2-fluorobenzamide
3-tert-Butylcarbamoyl-4-fluorobenzeneboronic acid
3-叔丁基氨甲酰基-4-氟苯硼酸
CAS Number
874219-26-8
MDL Number
MFCD08235045
PubChem SID
162084524
PubChem CID
44717587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.660119  H Acceptors
H Donor LogD (pH = 5.5) 1.5104014 
LogD (pH = 7.4) 1.4875959  Log P 1.5107 
Molar Refractivity 58.6006 cm3 Polarizability 23.446527 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
218-220°C expand Show data source
218-220°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
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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