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151169-74-3 molecular structure
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(2,3-dichlorophenyl)boronic acid

ChemBase ID: 12403
Molecular Formular: C6H5BCl2O2
Molecular Mass: 190.8197
Monoisotopic Mass: 189.97596516
SMILES and InChIs

SMILES:
c1cc(c(c(c1)B(O)O)Cl)Cl
Canonical SMILES:
OB(c1cccc(c1Cl)Cl)O
InChI:
InChI=1S/C6H5BCl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey:
TYIKXPOMOYDGCS-UHFFFAOYSA-N

Cite this record

CBID:12403 http://www.chembase.cn/molecule-12403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3-dichlorophenyl)boronic acid
IUPAC Traditional name
2,3-dichlorophenylboronic acid
Synonyms
(2,3-Dichlorophenyl)dihydroxyborane
2,3-Dichlorobenzeneboronic acid
2,3-Dichlorophenylboronic acid
2,3-Dichlorophenylboronic acid
2,3-Dichlorobenzeneboronic acid
2,3-Dichlorophenylboronic acid
2,3-Dichlorobenzeneboronic acid
2,3-二氯苯硼酸
CAS Number
151169-74-3
EC Number
000-000-0
MDL Number
MFCD01075703
PubChem SID
24873736
160975710
PubChem CID
2734661

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.329852  H Acceptors
H Donor LogD (pH = 5.5) 2.6751614 
LogD (pH = 7.4) 2.6277826  Log P 2.6758 
Molar Refractivity 40.2131 cm3 Polarizability 17.380426 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
124-126°C expand Show data source
125 °C (dec.)(lit.) expand Show data source
233-242°C expand Show data source
242-244°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
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
Cl2C6H3B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514047 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura coupling reactions1,2,3
• Preparation of biologically and pharmacologically active molecules4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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