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957061-15-3 molecular structure
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(6-bromo-2-fluoro-3-methylphenyl)boronic acid

ChemBase ID: 32646
Molecular Formular: C7H7BBrFO2
Molecular Mass: 232.8426832
Monoisotopic Mass: 231.97065008
SMILES and InChIs

SMILES:
c1(c(ccc(c1F)C)Br)B(O)O
Canonical SMILES:
OB(c1c(Br)ccc(c1F)C)O
InChI:
InChI=1S/C7H7BBrFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
InChIKey:
NJHQHIZZGJAIAE-UHFFFAOYSA-N

Cite this record

CBID:32646 http://www.chembase.cn/molecule-32646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromo-2-fluoro-3-methylphenyl)boronic acid
IUPAC Traditional name
6-bromo-2-fluoro-3-methylphenylboronic acid
Synonyms
6-Bromo-2-fluoro-3-methylbenzeneboronic acid 98%
2-Bromo-5-methyl-6-fluorophenylboronic acid
6-Bromo-2-fluoro-3-methylphenylboronic acid
CAS Number
957061-15-3
MDL Number
MFCD09258741
PubChem SID
160995953
PubChem CID
44558204

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9568257  H Acceptors
H Donor LogD (pH = 5.5) 3.036794 
LogD (pH = 7.4) 2.9323993  Log P 3.0383 
Molar Refractivity 43.4839 cm3 Polarizability 17.971395 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
136-139°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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