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766549-26-2 molecular structure
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(2-chloro-4-hydroxyphenyl)boronic acid

ChemBase ID: 288680
Molecular Formular: C6H6BClO3
Molecular Mass: 172.37404
Monoisotopic Mass: 172.00985213
SMILES and InChIs

SMILES:
OB(c1ccc(O)cc1Cl)O
Canonical SMILES:
Oc1ccc(c(c1)Cl)B(O)O
InChI:
InChI=1S/C6H6BClO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9-11H
InChIKey:
NRBQMBXPVAUMJY-UHFFFAOYSA-N

Cite this record

CBID:288680 http://www.chembase.cn/molecule-288680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-4-hydroxyphenyl)boronic acid
IUPAC Traditional name
2-chloro-4-hydroxyphenylboronic acid
Synonyms
2-Chloro-4-hydroxyphenylboronic acid
CAS Number
766549-26-2
MDL Number
MFCD02684320
PubChem SID
180674211
PubChem CID
45357613

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45357613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8984284  H Acceptors
H Donor LogD (pH = 5.5) 1.8716732 
LogD (pH = 7.4) 1.751096  Log P 1.8734 
Molar Refractivity 37.3892 cm3 Polarizability 16.076628 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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