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909122-50-5 molecular structure
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(3-chloro-4-ethoxy-2-fluorophenyl)boronic acid

ChemBase ID: 70220
Molecular Formular: C8H9BClFO3
Molecular Mass: 218.4176632
Monoisotopic Mass: 218.03173045
SMILES and InChIs

SMILES:
c1(c(c(c(cc1)OCC)Cl)F)B(O)O
Canonical SMILES:
CCOc1ccc(c(c1Cl)F)B(O)O
InChI:
InChI=1S/C8H9BClFO3/c1-2-14-6-4-3-5(9(12)13)8(11)7(6)10/h3-4,12-13H,2H2,1H3
InChIKey:
BSNGRABEOSVUSC-UHFFFAOYSA-N

Cite this record

CBID:70220 http://www.chembase.cn/molecule-70220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chloro-4-ethoxy-2-fluorophenyl)boronic acid
IUPAC Traditional name
3-chloro-4-ethoxy-2-fluorophenylboronic acid
Synonyms
(3-Chloro-4-ethoxy-2-fluorophenyl)boronic acid
CAS Number
909122-50-5
MDL Number
MFCD15144702
PubChem SID
162035943
PubChem CID
51358177

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.244939  H Acceptors
H Donor LogD (pH = 5.5) 2.3863237 
LogD (pH = 7.4) 2.3293707  Log P 2.3871 
Molar Refractivity 46.8365 cm3 Polarizability 19.599722 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
95+% 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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