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762287-59-2 molecular structure
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(3-fluoro-2-methoxyphenyl)boronic acid

ChemBase ID: 99411
Molecular Formular: C7H8BFO3
Molecular Mass: 169.9460232
Monoisotopic Mass: 170.05505274
SMILES and InChIs

SMILES:
B(c1c(c(ccc1)F)OC)(O)O
Canonical SMILES:
COc1c(F)cccc1B(O)O
InChI:
InChI=1S/C7H8BFO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
InChIKey:
ABTBKKHOMBEJGL-UHFFFAOYSA-N

Cite this record

CBID:99411 http://www.chembase.cn/molecule-99411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-fluoro-2-methoxyphenyl)boronic acid
IUPAC Traditional name
3-fluoro-2-methoxyphenylboronic acid
Synonyms
2-Borono-6-fluoroanisole
3-Fluoro-2-methoxybenzeneboronic acid
3-FLUORO-2-METHOXYPHENYLBORONIC ACID
(3-Fluoro-2-methoxyphenyl)boronic acid
CAS Number
762287-59-2
MDL Number
MFCD03095355
PubChem SID
162085679
PubChem CID
21931617

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.274897  H Acceptors
H Donor LogD (pH = 5.5) 1.5258753 
LogD (pH = 7.4) 1.4724913  Log P 1.5266 
Molar Refractivity 37.2831 cm3 Polarizability 15.785163 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% 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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