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957121-15-2 molecular structure
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(6-bromo-2-chloro-3-ethoxyphenyl)boronic acid

ChemBase ID: 32664
Molecular Formular: C8H9BBrClO3
Molecular Mass: 279.32326
Monoisotopic Mass: 277.95166423
SMILES and InChIs

SMILES:
c1(c(c(ccc1Br)OCC)Cl)B(O)O
Canonical SMILES:
CCOc1ccc(c(c1Cl)B(O)O)Br
InChI:
InChI=1S/C8H9BBrClO3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey:
KRYOSFPUNATDPK-UHFFFAOYSA-N

Cite this record

CBID:32664 http://www.chembase.cn/molecule-32664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromo-2-chloro-3-ethoxyphenyl)boronic acid
IUPAC Traditional name
6-bromo-2-chloro-3-ethoxyphenylboronic acid
Synonyms
2-Chloro-3-ethoxy-6-bromophenylboronic acid
6-Bromo-2-chloro-3-ethoxyphenylboronic acid
6-Bromo-2-chloro-3-ethoxybenzeneboronic acid
CAS Number
957121-15-2
MDL Number
MFCD09800871
PubChem SID
160995971
PubChem CID
44118620

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.066074  H Acceptors
H Donor LogD (pH = 5.5) 3.0382285 
LogD (pH = 7.4) 2.9549408  Log P 3.0394 
Molar Refractivity 54.2429 cm3 Polarizability 22.755903 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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