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Molecule
ID:8795
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆H₆BIO₂
Molecular Mass
247.82611
Exact Mass
247.95055783
Charge
0
InChI
InChI=1S/C6H6BIO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
InChIKey
PELJYVULHLKXFF-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)I)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)I
Calculated Properties
JChem
Acid pKa
8.730529
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.630146
LogD (pH = 7.4)
2.6106768
Log P
2.6304
Molar Refractivity
43.966
Polarizability
18.743023
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
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Names and Identifiers
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IUPAC name
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IUPAC Traditional name
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Synonyms
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PubChem SID
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PubChem CID
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CAS Number
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MDL Number
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Molecular Spectra
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR5466
Matrix Scientific
004719
Sigma Aldrich
471933
Bide Pharmatech
BD8312
Alfa Aesar
H51119
A&J Pharmtech
AJA-O40577
Academic Data
PubChem
151254
Names and Identifiers
IUPAC name
(4-iodophenyl)boronic acid
IUPAC Traditional name
4-iodophenylboronic acid
Synonyms
4-Boronoiodobenzene
4-Iodobenzeneboronic acid
4-Iodophenylboronic acid
4-Iodophenylboronic acid
p-Iodophenylboronic acid
p-iodo-benzeneboronic acid
B-(4-iodophenyl)-boronic acid
4-碘苯硼酸
4-Iodophenylboronic acid
4-Iodobenzeneboronic acid
(4-Iodophenyl)boronic acid
Registration numbers
PubChem SID
160972102
24870773
PubChem CID
151254
CAS Number
5122-99-6
MDL Number
MFCD02093073
MFCD01319014
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT
Source
Harmful/Irritant/Keep Cold
Source
Light Sensitive
Source
TSCA Listed
false
Source
否
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P261
-
P301+P310
-
P305+P351+P338
-
P302+P352
-
P405
-P501A
Source
Risk Statements
22
-
36/37/38
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Hazard statements
H302
-
H315
-
H319
-
H335
Source
H301
-
H315
-
H319
-
H335
Source
Safety Statements
26
-
36
Source
26
-
36/37
Source
GHS Signal Word
Warning
Source
German water hazard class
3
Source
Physical Property
Melting Point
322-326°C
Source
326-330 °C(lit.)
Source
Product Information
Purity
≥95.0%
Source
97%
Source
98%
Source
Linear Formula
IC6H4B(OH)2
Source
Molecule Details
Sigma Aldrich
471933
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reagent used for
• Copper-mediated ligandless aerobic fluoroalkylation1
• Palladium-catalyzed aerobic oxidative cross-coupling reactions2
• Recyclable magnetic-nanoparticle-supported palladium catalyst for the Suzuki coupling reactions3
• Oxidative hydroxylation using a copper (Cu) catalyst4
• Ligand-free palladium-catalyzed Suzuki-Miyaura cross-coupling5
• Homocoupling using gold salts as a catalyst6
• Ruthenium (Ru)-catalyzed cross-coupling7
• CuI-catalyzed Suzuki coupling reactions8
• Palladium-catalyzed domino Heck-Mizoroki/Suzuki-Miyaura reactions9
• Manganese triacetate-mediated radical additions of arylboronic acids to alkenes10 Reagent used in Preparation of
• Pleuromutilin derivatives for ribosomal binding and antibacterial activity via "Click Chemistry"11
• Liquid crystalline polyacetylene derivatives12
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)