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871125-94-9 molecular structure
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(3-butoxy-2-fluorophenyl)boronic acid

ChemBase ID: 291265
Molecular Formular: C10H14BFO3
Molecular Mass: 212.0257632
Monoisotopic Mass: 212.10200293
SMILES and InChIs

SMILES:
Fc1c(OCCCC)cccc1B(O)O
Canonical SMILES:
CCCCOc1cccc(c1F)B(O)O
InChI:
InChI=1S/C10H14BFO3/c1-2-3-7-15-9-6-4-5-8(10(9)12)11(13)14/h4-6,13-14H,2-3,7H2,1H3
InChIKey:
WNJLIXXAMYHSLC-UHFFFAOYSA-N

Cite this record

CBID:291265 http://www.chembase.cn/molecule-291265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-butoxy-2-fluorophenyl)boronic acid
IUPAC Traditional name
3-butoxy-2-fluorophenylboronic acid
Synonyms
(3-Butoxy-2-fluorophenyl)boronic acid
CAS Number
871125-94-9
MDL Number
MFCD19237182
PubChem SID
180676796
PubChem CID
54758877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231046 Please log in.
Data Source Data ID
PubChem 54758877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.113503  H Acceptors
H Donor LogD (pH = 5.5) 2.7329495 
LogD (pH = 7.4) 2.6575625  Log P 2.734 
Molar Refractivity 51.1567 cm3 Polarizability 21.264917 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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