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216393-64-5 molecular structure
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(4-bromo-2-fluorophenyl)boronic acid

ChemBase ID: 64071
Molecular Formular: C6H5BBrFO2
Molecular Mass: 218.8161032
Monoisotopic Mass: 217.95500002
SMILES and InChIs

SMILES:
c1(B(O)O)c(cc(cc1)Br)F
Canonical SMILES:
Brc1ccc(c(c1)F)B(O)O
InChI:
InChI=1S/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey:
PKZHIIVZRPUZSU-UHFFFAOYSA-N

Cite this record

CBID:64071 http://www.chembase.cn/molecule-64071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-2-fluorophenyl)boronic acid
IUPAC Traditional name
4-bromo-2-fluorophenylboronic acid
Synonyms
4-Bromo-2-fluorophenylboronic acid
4-Bromo-2-fluorobenzeneboronic acid
4-BROMO-2-FLUOROBENZENEBORONIC ACID
4-Bromo-2-fluorophenylboronic acid
1-Borono-4-bromo-2-fluorobenzene
4-Bromo-2-fluorobenzeneboronic acid 98%
4-溴-2-氟苯硼酸
CAS Number
216393-64-5
EC Number
000-000-0
MDL Number
MFCD01318110
PubChem SID
162029810
PubChem CID
2773333

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.167567  H Acceptors
H Donor LogD (pH = 5.5) 2.5701723 
LogD (pH = 7.4) 2.502951  Log P 2.5711 
Molar Refractivity 38.4427 cm3 Polarizability 16.249186 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238-242°C expand Show data source
238-242°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
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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