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850567-51-0 molecular structure
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3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride

ChemBase ID: 88286
Molecular Formular: C12H19BClNO2
Molecular Mass: 255.54876
Monoisotopic Mass: 255.11973693
SMILES and InChIs

SMILES:
B1(c2cc(ccc2)N)OC(C(O1)(C)C)(C)C.Cl
Canonical SMILES:
Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C.Cl
InChI:
InChI=1S/C12H18BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h5-8H,14H2,1-4H3;1H
InChIKey:
JKYHLNAXOSAGCE-UHFFFAOYSA-N

Cite this record

CBID:88286 http://www.chembase.cn/molecule-88286.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)aniline hydrochloride
IUPAC Traditional name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
Synonyms
3-Aminobenzeneboronic acid, pinacol ester hydrochloride 95%
3-Aminophenylboronic acid pinacol ester hydrochloride
3-Aminobenzeneboronic acid pinacol ester hydrochloride
3-AMINOBENZENEBORONIC ACID, PINACOL ESTER HYDROCHLORIDE
3-氨基苯硼酸频哪酯盐酸盐
CAS Number
850567-51-0
MDL Number
MFCD06659920
PubChem SID
162075263
PubChem CID
44119537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.114821  LogD (pH = 7.4) 3.1171699 
Log P 3.1172  Molar Refractivity 60.4135 cm3
Polarizability 25.143728 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
176-182°C expand Show data source
176-182°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Purity
95% 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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