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63503-60-6 molecular structure
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(3-chlorophenyl)boronic acid

ChemBase ID: 8351
Molecular Formular: C6H6BClO2
Molecular Mass: 156.37464
Monoisotopic Mass: 156.01493751
SMILES and InChIs

SMILES:
B(c1cccc(c1)Cl)(O)O
Canonical SMILES:
Clc1cccc(c1)B(O)O
InChI:
InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
InChIKey:
SDEAGACSNFSZCU-UHFFFAOYSA-N

Cite this record

CBID:8351 http://www.chembase.cn/molecule-8351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-chlorophenyl)boronic acid
IUPAC Traditional name
3-chlorophenylboronic acid
Synonyms
3-Chloro benzene boronic acid
(m-Chlorophenyl)boronic acid
3-Chlorobenzeneboronic acid
m-Chlorobenzeneboronic acid
3-Chlorophenylboronic acid
3-Chlorobenzeneboronic acid
3-Chlorophenylboronic acid
3-Chlorobenzeneboronic acid
3-Chlorophenylboronic acid
3-氯苯基硼酸
3-氯苯硼酸
CAS Number
63503-60-6
EC Number
000-000-0
MDL Number
MFCD00161354
Beilstein Number
2936343
PubChem SID
160971658
24866158
PubChem CID
2734323

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.653718  H Acceptors
H Donor LogD (pH = 5.5) 2.157497 
LogD (pH = 7.4) 2.134362  Log P 2.1578 
Molar Refractivity 35.4083 cm3 Polarizability 15.412833 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
180-185°C expand Show data source
185-189 °C(lit.) expand Show data source
185-189°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
Harmful Harmful (Xn) 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
20/21/22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 417521 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle
Application
Reactant involved in:
• 1,4-conjugate addition reactions with ethenesulfonamides to form arylethanesulfonamides1
• Suzuki-Miyaura reactions with dibromotrifluoromethylbenzene2
• Cross-coupling reactions with diazoesters3 or potassium cyanate4
• Synthesis of biarylketones and phthalides5
• Synthesis of inhibitors including PDE4 inhibitors6 among others

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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