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374790-99-5 molecular structure
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(4-bromo-2,3-difluorophenyl)boronic acid

ChemBase ID: 97151
Molecular Formular: C6H4BBrF2O2
Molecular Mass: 236.8065664
Monoisotopic Mass: 235.94557821
SMILES and InChIs

SMILES:
B(c1c(c(c(cc1)Br)F)F)(O)O
Canonical SMILES:
OB(c1ccc(c(c1F)F)Br)O
InChI:
InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
InChIKey:
CUTKSWXGYLUSCY-UHFFFAOYSA-N

Cite this record

CBID:97151 http://www.chembase.cn/molecule-97151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromo-2,3-difluorophenyl)boronic acid
IUPAC Traditional name
4-bromo-2,3-difluorophenylboronic acid
Synonyms
4-Bromo-2,3-difluorophenylboronic acid
4-Bromo-2,3-difluorobenzeneboronic acid
4-Borono-1-bromo-2,3-difluorobenzene
4-Bromo-2,3-difluorobenzeneboronic acid 97%
4-BROMO-2,3-DIFLUOROPHENYLBORONIC ACID
4-溴-2,3-二氟苯硼酸
CAS Number
374790-99-5
EC Number
000-000-0
MDL Number
MFCD02093065
PubChem SID
162083764
PubChem CID
2773292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.028033  H Acceptors
H Donor LogD (pH = 5.5) 2.7093213 
LogD (pH = 7.4) 2.6191676  Log P 2.7106 
Molar Refractivity 38.6591 cm3 Polarizability 16.174343 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
ca 225°C expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon 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 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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