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871126-09-9 molecular structure
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(2-fluoro-3-propoxyphenyl)boronic acid

ChemBase ID: 291575
Molecular Formular: C9H12BFO3
Molecular Mass: 197.9991832
Monoisotopic Mass: 198.08635286
SMILES and InChIs

SMILES:
CCCOc1c(F)c(B(O)O)ccc1
Canonical SMILES:
CCCOc1cccc(c1F)B(O)O
InChI:
InChI=1S/C9H12BFO3/c1-2-6-14-8-5-3-4-7(9(8)11)10(12)13/h3-5,12-13H,2,6H2,1H3
InChIKey:
DZDCTNMDWXZTDO-UHFFFAOYSA-N

Cite this record

CBID:291575 http://www.chembase.cn/molecule-291575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluoro-3-propoxyphenyl)boronic acid
IUPAC Traditional name
2-fluoro-3-propoxyphenylboronic acid
Synonyms
(2-Fluoro-3-propoxyphenyl)boronic acid
CAS Number
871126-09-9
MDL Number
MFCD19237181
PubChem SID
180677106
PubChem CID
54758894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231527 Please log in.
Data Source Data ID
PubChem 54758894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.113506  H Acceptors
H Donor LogD (pH = 5.5) 2.3366494 
LogD (pH = 7.4) 2.261263  Log P 2.3377 
Molar Refractivity 46.5557 cm3 Polarizability 19.43514 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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