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166744-78-1 molecular structure
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[4-(benzyloxy)-2-fluorophenyl]boronic acid

ChemBase ID: 32824
Molecular Formular: C13H12BFO3
Molecular Mass: 246.0419832
Monoisotopic Mass: 246.08635286
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OCc1ccccc1)F)B(O)O
Canonical SMILES:
OB(c1ccc(cc1F)OCc1ccccc1)O
InChI:
InChI=1S/C13H12BFO3/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
InChIKey:
PQWKGFALWCOVTC-UHFFFAOYSA-N

Cite this record

CBID:32824 http://www.chembase.cn/molecule-32824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(benzyloxy)-2-fluorophenyl]boronic acid
IUPAC Traditional name
4-(benzyloxy)-2-fluorophenylboronic acid
Synonyms
4-Benzyloxy-2-fluorophenylboronic acid
4-Benzyloxy-2-fluorobenzeneboronic acid
4-(benzyloxy)-2-fluorophenylboronic acid
4-Benzyloxy-2-fluorophenylboronic acid
4-Benzyloxy-2-fluorobenzeneboronic acid 97%
4-苯甲氧基-2-氟苯硼酸
CAS Number
166744-78-1
EC Number
000-000-0
MDL Number
MFCD02093064
PubChem SID
160996131
PubChem CID
2737786

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.312593  H Acceptors
H Donor LogD (pH = 5.5) 3.3025355 
LogD (pH = 7.4) 3.2533424  Log P 3.3032 
Molar Refractivity 61.8957 cm3 Polarizability 25.302536 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-134°C expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source
97% 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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