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1150114-65-0 molecular structure
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[2,4-dichloro-5-(dihydroxyboranyl)phenyl]boronic acid

ChemBase ID: 291061
Molecular Formular: C6H6B2Cl2O4
Molecular Mass: 234.63744
Monoisotopic Mass: 233.98292483
SMILES and InChIs

SMILES:
Clc1c(B(O)O)cc(B(O)O)c(Cl)c1
Canonical SMILES:
OB(c1cc(B(O)O)c(cc1Cl)Cl)O
InChI:
InChI=1S/C6H6B2Cl2O4/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,11-14H
InChIKey:
YCEOXNHPRQXRBD-UHFFFAOYSA-N

Cite this record

CBID:291061 http://www.chembase.cn/molecule-291061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,4-dichloro-5-(dihydroxyboranyl)phenyl]boronic acid
IUPAC Traditional name
2,4-dichloro-5-(dihydroxyboranyl)phenylboronic acid
Synonyms
(4,6-Dichloro-1,3-phenylene)diboronic acid
CAS Number
1150114-65-0
PubChem SID
180676592
PubChem CID
46739479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230665 Please log in.
Data Source Data ID
PubChem 46739479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.998221  H Acceptors
H Donor LogD (pH = 5.5) 2.2676299 
LogD (pH = 7.4) 2.1675043  Log P 2.269 
Molar Refractivity 44.7586 cm3 Polarizability 20.6567 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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