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957062-67-8 molecular structure
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[3-(benzyloxy)-2-chloro-6-fluorophenyl]boronic acid

ChemBase ID: 32663
Molecular Formular: C13H11BClFO3
Molecular Mass: 280.4870432
Monoisotopic Mass: 280.04738051
SMILES and InChIs

SMILES:
c1(c(c(ccc1F)OCc1ccccc1)Cl)B(O)O
Canonical SMILES:
OB(c1c(F)ccc(c1Cl)OCc1ccccc1)O
InChI:
InChI=1S/C13H11BClFO3/c15-13-11(7-6-10(16)12(13)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
InChIKey:
LXIZYHYNGUDZKO-UHFFFAOYSA-N

Cite this record

CBID:32663 http://www.chembase.cn/molecule-32663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(benzyloxy)-2-chloro-6-fluorophenyl]boronic acid
IUPAC Traditional name
3-(benzyloxy)-2-chloro-6-fluorophenylboronic acid
Synonyms
2-Chloro-3-benzyloxy-6-fluorophenylboronic acid
3-Benzyloxy-2-chloro-6-fluorophenylboronic acid
CAS Number
957062-67-8
MDL Number
MFCD09878328
PubChem SID
160995970
PubChem CID
44558160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44558160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.797818  H Acceptors
H Donor LogD (pH = 5.5) 3.8190298 
LogD (pH = 7.4) 3.6755176  Log P 3.8212 
Molar Refractivity 66.7005 cm3 Polarizability 27.244036 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
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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