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352535-98-9 molecular structure
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(3-bromo-2-chlorophenyl)boronic acid

ChemBase ID: 797353
Molecular Formular: C6H5BBrClO2
Molecular Mass: 235.2707
Monoisotopic Mass: 233.92544948
SMILES and InChIs

SMILES:
B(O)(O)c1c(c(ccc1)Br)Cl
Canonical SMILES:
OB(c1cccc(c1Cl)Br)O
InChI:
InChI=1S/C6H5BBrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey:
YCMXATUQDUMDGW-UHFFFAOYSA-N

Cite this record

CBID:797353 http://www.chembase.cn/molecule-797353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-2-chlorophenyl)boronic acid
IUPAC Traditional name
3-bromo-2-chlorophenylboronic acid
Synonyms
3-Bromo-2-chlorophenylboronic acid
CAS Number
352535-98-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7007 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7007 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.341111  H Acceptors
H Donor LogD (pH = 5.5) 2.9489777 
LogD (pH = 7.4) 2.9027479  Log P 2.9496 
Molar Refractivity 43.0311 cm3 Polarizability 18.386314 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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