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214360-73-3 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

ChemBase ID: 12383
Molecular Formular: C12H18BNO2
Molecular Mass: 219.08782
Monoisotopic Mass: 219.14305922
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)N
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)N
InChI:
InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3
InChIKey:
ZANPJXNYBVVNSD-UHFFFAOYSA-N

Cite this record

CBID:12383 http://www.chembase.cn/molecule-12383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Synonyms
4-Aminophenylboronic acid pinacol ester
2-(4-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzeneamine
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylamine
4-Aminophenylboronic acid, pinacol cyclic ester
4-Aminophenylboronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
4-Aminophenylboronic acid pinacol ester
4-Aminobenzeneboronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
4-Aminobenzeneboronic acid, pinacol ester
4-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯胺
对氨基苯硼酸频哪醇酯
4-氨基苯硼酸频哪醇酯
CAS Number
214360-73-3
MDL Number
MFCD02093721
PubChem SID
160975690
24874043
PubChem CID
2734620

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1154773  LogD (pH = 7.4) 3.1171782 
Log P 3.1172  Molar Refractivity 60.4135 cm3
Polarizability 25.14319 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-169 °C(lit.) expand Show data source
165-169°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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
26-36 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Empirical Formula (Hill Notation)
C12H18BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 518751 external link
Packaging
1, 5 g in glass bottle
Application
Reagent used for
• Suzuki-Miyaura cross-coupling reactions1
• Mercury(II) detection by fluorometry with new fluorogenic indicators based on through-bond energy transfer from pentaquinone to rhodamine2
• Rhodium-catalyzed amination reactions3
• Palladium-catalyzed Suzuki cross-coupling to synthesize potential antitubercular and antimicrobial compounds4 Reagent used in Preparation of
• Hexaphenylbenzene derivatives as a potential bioprobe and multichannel keypad system5
• Pyromellitic diimide-based polymer as matrix for solution-processable n-channel field-effect transistors6
• Alternating copolymers of oligoarylenes and naphthalene bisimides as low band gap semiconductors with electrochemical and spectroelectrochemical behavior7
• γ-secretase modulators in the treatment of Amyloid β formation8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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