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870778-92-0 molecular structure
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(3,6-dibromo-2-fluorophenyl)boronic acid

ChemBase ID: 142423
Molecular Formular: C6H4BBr2FO2
Molecular Mass: 297.7121632
Monoisotopic Mass: 295.86551199
SMILES and InChIs

SMILES:
B(c1c(ccc(c1F)Br)Br)(O)O
Canonical SMILES:
Brc1ccc(c(c1F)B(O)O)Br
InChI:
InChI=1S/C6H4BBr2FO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H
InChIKey:
KALJKPUYTUFGLI-UHFFFAOYSA-N

Cite this record

CBID:142423 http://www.chembase.cn/molecule-142423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,6-dibromo-2-fluorophenyl)boronic acid
IUPAC Traditional name
3,6-dibromo-2-fluorophenylboronic acid
Synonyms
3,6-Dibromo-2-fluorophenylboronic acid
3,6-二溴-2-氟苯硼酸
CAS Number
870778-92-0
MDL Number
MFCD08276769
PubChem SID
162236653
24883801
PubChem CID
16217898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
651087 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.859318  H Acceptors
H Donor LogD (pH = 5.5) 3.3610156 
LogD (pH = 7.4) 3.2339303  Log P 3.3629 
Molar Refractivity 46.0655 cm3 Polarizability 19.42442 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C6H4BBr2FO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 651087 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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