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101251-09-6 molecular structure
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(4-acetamidophenyl)boronic acid

ChemBase ID: 92427
Molecular Formular: C8H10BNO3
Molecular Mass: 178.9809
Monoisotopic Mass: 179.07537359
SMILES and InChIs

SMILES:
B(c1ccc(cc1)NC(=O)C)(O)O
Canonical SMILES:
OB(c1ccc(cc1)NC(=O)C)O
InChI:
InChI=1S/C8H10BNO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey:
VYEWTHXZHHATTA-UHFFFAOYSA-N

Cite this record

CBID:92427 http://www.chembase.cn/molecule-92427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-acetamidophenyl)boronic acid
IUPAC Traditional name
4-acetamidophenylboronic acid
Synonyms
4-Acetamidobenzeneboronic acid
4-Acetamidophenylboronic acid
4-Acetamidobenzeneboronic acid
4-ACETAMIDOPHENYLBORONIC ACID
4-Acetylaminophenylboronic acid
4-Acetamidobenzeneboronic acid
4-乙酰胺基苯硼酸
4-乙酰胺苯硼酸
CAS Number
101251-09-6
MDL Number
MFCD02179451
PubChem SID
24880257
162079125
PubChem CID
2734657

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.775193  H Acceptors
H Donor LogD (pH = 5.5) 0.96507084 
LogD (pH = 7.4) 0.9474653  Log P 0.9653 
Molar Refractivity 45.4665 cm3 Polarizability 18.423233 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215-220 °C(lit.) expand Show data source
215-220°C expand Show data source
Storage Warning
Irritant 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Linear Formula
CH3CONHC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 565806 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Synthesis of TpI2 kinase inhibitors1
• Biological evaluation of modulators of survival motor neuron protein2
• Cross-coupling with conjugated dienes or terminal alkenes3 or diazoesters4
• Synthesis of tetrabutylammonium trifluoroborates5
• Rhosium-catalyzed cyanation6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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