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870778-96-4 molecular structure
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(2,4-dibromo-6-fluorophenyl)boronic acid

ChemBase ID: 142459
Molecular Formular: C6H4BBr2FO2
Molecular Mass: 297.7121632
Monoisotopic Mass: 295.86551199
SMILES and InChIs

SMILES:
B(c1c(cc(cc1Br)Br)F)(O)O
Canonical SMILES:
Brc1cc(F)c(c(c1)Br)B(O)O
InChI:
InChI=1S/C6H4BBr2FO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKey:
HZNUDGYZJPJQTD-UHFFFAOYSA-N

Cite this record

CBID:142459 http://www.chembase.cn/molecule-142459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-dibromo-6-fluorophenyl)boronic acid
IUPAC Traditional name
2,4-dibromo-6-fluorophenylboronic acid
Synonyms
2,4-Dibromo-6-fluorophenylboronic acid
2,4-二溴-6-氟苯硼酸
CAS Number
870778-96-4
MDL Number
MFCD07784352
PubChem SID
24883815
162236688
PubChem CID
16217906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
651257 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9032674  H Acceptors
H Donor LogD (pH = 5.5) 3.3611968 
LogD (pH = 7.4) 3.244823  Log P 3.3629 
Molar Refractivity 46.0655 cm3 Polarizability 19.4185 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Empirical Formula (Hill Notation)
C6H4BBr2FO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 651257 external link
Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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