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871126-14-6 molecular structure
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(6-bromo-3-ethoxy-2-fluorophenyl)boronic acid

ChemBase ID: 32720
Molecular Formular: C8H9BBrFO3
Molecular Mass: 262.8686632
Monoisotopic Mass: 261.98121477
SMILES and InChIs

SMILES:
c1(c(c(ccc1Br)OCC)F)B(O)O
Canonical SMILES:
CCOc1ccc(c(c1F)B(O)O)Br
InChI:
InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey:
GCNQUSXPZGIAQM-UHFFFAOYSA-N

Cite this record

CBID:32720 http://www.chembase.cn/molecule-32720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromo-3-ethoxy-2-fluorophenyl)boronic acid
IUPAC Traditional name
6-bromo-3-ethoxy-2-fluorophenylboronic acid
Synonyms
6-Bromo-3-ethoxy-2-fluorobenzeneboronic acid 98%
6-Bromo-3-ethoxy-2-fluorophenylboronic acid
2-Fluoro-3-ethoxy-6-bromophenylboronic acid
CAS Number
871126-14-6
MDL Number
MFCD09475871
PubChem SID
160996027
PubChem CID
44558206

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.852756  H Acceptors
H Donor LogD (pH = 5.5) 2.658987 
LogD (pH = 7.4) 2.5302303  Log P 2.6609 
Molar Refractivity 49.6545 cm3 Polarizability 20.60233 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
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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