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138008-97-6 molecular structure
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[2-(propan-2-yloxy)phenyl]boronic acid

ChemBase ID: 88071
Molecular Formular: C9H13BO3
Molecular Mass: 180.00872
Monoisotopic Mass: 180.09577468
SMILES and InChIs

SMILES:
B(c1c(cccc1)OC(C)C)(O)O
Canonical SMILES:
CC(Oc1ccccc1B(O)O)C
InChI:
InChI=1S/C9H13BO3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7,11-12H,1-2H3
InChIKey:
XDMKBIIRBDPSOE-UHFFFAOYSA-N

Cite this record

CBID:88071 http://www.chembase.cn/molecule-88071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(propan-2-yloxy)phenyl]boronic acid
IUPAC Traditional name
2-isopropoxyphenylboronic acid
Synonyms
2-(Propan-2-yloxy)phenylboronic acid
2-Isopropoxybenzeneboronic acid
2-Isopropoxyphenylboronic acid
2-Isopropoxyphenylboronic acid
2-Isopropoxybenzeneboronic acid
2-Isopropoxybenzeneboronic acid 95%
2-异丙氧基苯硼酸
CAS Number
138008-97-6
MDL Number
MFCD03427050
PubChem SID
162075111
24878605
PubChem CID
5084099

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.417102  H Acceptors
H Donor LogD (pH = 5.5) 2.1421776 
LogD (pH = 7.4) 2.1030383  Log P 2.1427 
Molar Refractivity 46.2341 cm3 Polarizability 19.733416 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30-35 °C(lit.) expand Show data source
30-35°C expand Show data source
30-35°C expand Show data source
Boiling Point
199 °C(lit.) expand Show data source
199°C expand Show data source
Flash Point
110 °C expand Show data source
110°C(230°F) expand Show data source
230 °F expand Show data source
Density
1.075 expand Show data source
1.075 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5090 expand Show data source
n20/D >1.5090(lit.) expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37-60 expand Show data source
TSCA Listed
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, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
C6H4OCH(CH3)2B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542466 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle
Application
Reactant for:
• Suzuki arylation1
• Palladium-catalyzed Suzuki-Miyaura reaction2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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