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156487-12-6 molecular structure
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(4-butoxy-2,3-difluorophenyl)boronic acid

ChemBase ID: 291282
Molecular Formular: C10H13BF2O3
Molecular Mass: 230.0162264
Monoisotopic Mass: 230.09258112
SMILES and InChIs

SMILES:
Fc1c(F)c(B(O)O)ccc1OCCCC
Canonical SMILES:
CCCCOc1ccc(c(c1F)F)B(O)O
InChI:
InChI=1S/C10H13BF2O3/c1-2-3-6-16-8-5-4-7(11(14)15)9(12)10(8)13/h4-5,14-15H,2-3,6H2,1H3
InChIKey:
NVIGFYPVKZNNAZ-UHFFFAOYSA-N

Cite this record

CBID:291282 http://www.chembase.cn/molecule-291282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-butoxy-2,3-difluorophenyl)boronic acid
IUPAC Traditional name
4-butoxy-2,3-difluorophenylboronic acid
Synonyms
(4-Butoxy-2,3-difluorophenyl)boronic acid
CAS Number
156487-12-6
MDL Number
MFCD19441186
PubChem SID
180676813
PubChem CID
54132493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231045 Please log in.
Data Source Data ID
PubChem 54132493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.186589  H Acceptors
H Donor LogD (pH = 5.5) 2.872612 
LogD (pH = 7.4) 2.8080618  Log P 2.8735 
Molar Refractivity 51.3731 cm3 Polarizability 21.027243 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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