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34420-17-2 molecular structure
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(2-phenylethyl)boronic acid

ChemBase ID: 1730
Molecular Formular: C8H11BO2
Molecular Mass: 149.98274
Monoisotopic Mass: 150.08520999
SMILES and InChIs

SMILES:
OB(O)CCc1ccccc1
Canonical SMILES:
OB(CCc1ccccc1)O
InChI:
InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
InChIKey:
VPRUMANMDWQMNF-UHFFFAOYSA-N

Cite this record

CBID:1730 http://www.chembase.cn/molecule-1730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-phenylethyl)boronic acid
IUPAC Traditional name
phenylethane boronic acid
PEBA
Synonyms
Phenylethane Boronic Acid
2-Phenylethylboronic acid
2-Phenylethaneboronic acid
Phenethylboronic acid
Phenethylboronic acid
2-Phenylethylboronic acid
PHENETHYLBORONIC ACID
苯乙基硼酸
2-苯基乙基硼酸
CAS Number
34420-17-2
MDL Number
MFCD01631226
PubChem SID
24881217
160965186
46505107
PubChem CID
65389

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 8.841407  H Acceptors
H Donor LogD (pH = 5.5) 1.9916033 
LogD (pH = 7.4) 1.976446  Log P 1.9918 
Molar Refractivity 40.2055 cm3 Polarizability 17.161442 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.42  LOG S -1.92 
Solubility (Water) 1.82e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-81 °C(lit.) expand Show data source
82-84°C expand Show data source
82-84°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
26-37-60 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
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2CH2B(OH)2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB01963 external link
Drug information: experimental
Sigma Aldrich - 588423 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura cross-coupling reactions1
• Reactions with α-diazocarbonyl compounds2
• C-H functionalization of quinones3
• Cross-coupling with aromatic amines4
• Arylation and alkylation of diphenylisoxazole5Reactant used in studies of the stability of boronic esters to hydrolysis6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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