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138500-88-6 molecular structure
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[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride

ChemBase ID: 64025
Molecular Formular: C13H21BClNO2
Molecular Mass: 269.57534
Monoisotopic Mass: 269.135387
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN.Cl
Canonical SMILES:
NCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C.Cl
InChI:
InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;/h5-8H,9,15H2,1-4H3;1H
InChIKey:
KPECMJIHZZWTJN-UHFFFAOYSA-N

Cite this record

CBID:64025 http://www.chembase.cn/molecule-64025.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)phenyl]methanamine hydrochloride
IUPAC Traditional name
[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
Synonyms
4-Aminomethylphenylboronic acid pinacol ester hydrochloride
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzylamine hydrochloride
4-(Aminomethyl)benzeneboronic acid, pinacol ester hydrochloride
4-(Aminomethyl)phenylboronic acid pinacol ester hydrochloride
[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamine hydrochloride
4-(Aminomethyl)benzeneboronic acid pinacol ester hydrochloride
(4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)MethanaMine hydrochloride
4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL
4-(氨甲基)苯硼酸频哪酯盐酸盐
CAS Number
138500-88-6
850568-55-7
MDL Number
MFCD02179455
PubChem SID
162029764
PubChem CID
16427088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2862107  LogD (pH = 7.4) 1.0672764 
Log P 3.0176  Molar Refractivity 64.1865 cm3
Polarizability 27.377893 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
228-238°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
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
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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