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380430-65-9 molecular structure
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[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride

ChemBase ID: 64011
Molecular Formular: C13H21BClNO2
Molecular Mass: 269.57534
Monoisotopic Mass: 269.135387
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(CN)ccc1.Cl
Canonical SMILES:
NCc1cccc(c1)B1OC(C(O1)(C)C)(C)C.Cl
InChI:
InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;/h5-8H,9,15H2,1-4H3;1H
InChIKey:
BZZYJHQGJDCCCZ-UHFFFAOYSA-N

Cite this record

CBID:64011 http://www.chembase.cn/molecule-64011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
IUPAC Traditional name
[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
Synonyms
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzylamine hydrochloride
3-(Aminomethyl)benzeneboronic acid, pinacol ester hydrochloride
3-(Aminomethyl)phenylboronic acid pinacol ester, hydrochloride
3-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL
3-(Aminomethyl)phenylboronic acid pinacol ester hydrochloride
3-(Aminomethyl)benzeneboronic acid pinacol ester hydrochloride
3-(氨甲基)苯硼酸频哪酯盐酸盐
CAS Number
380430-65-9
MDL Number
MFCD03410294
PubChem SID
162029750
PubChem CID
16427086

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.27307886  LogD (pH = 7.4) 1.1108836 
Log P 3.0176  Molar Refractivity 64.1865 cm3
Polarizability 27.377945 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
169-171°C expand Show data source
169-171°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
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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