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73852-17-2 molecular structure
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(2,6-dichlorophenyl)boronic acid

ChemBase ID: 9375
Molecular Formular: C6H5BCl2O2
Molecular Mass: 190.8197
Monoisotopic Mass: 189.97596516
SMILES and InChIs

SMILES:
c1ccc(c(c1Cl)B(O)O)Cl
Canonical SMILES:
OB(c1c(Cl)cccc1Cl)O
InChI:
InChI=1S/C6H5BCl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
InChIKey:
CXDPUSMFYPQXCV-UHFFFAOYSA-N

Cite this record

CBID:9375 http://www.chembase.cn/molecule-9375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,6-dichlorophenyl)boronic acid
IUPAC Traditional name
2,6-dichlorophenylboronic acid
Synonyms
2,6-Dichlorophenylboronic acid
2,6-Dichlorophenylboronic acid
2,6-Dichlorobenzeneboronic acid
2,6-Dichlorobenzeneboronic acid
2,6-二氯苯硼酸
CAS Number
73852-17-2
EC Number
000-000-0
MDL Number
MFCD00064869
Beilstein Number
4802506
PubChem SID
160972682
PubChem CID
2734332

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.07753  H Acceptors
H Donor LogD (pH = 5.5) 2.674659 
LogD (pH = 7.4) 2.5933368  Log P 2.6758 
Molar Refractivity 40.2131 cm3 Polarizability 17.364265 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-152°C expand Show data source
151-152°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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