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832114-00-8 molecular structure
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3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

ChemBase ID: 87793
Molecular Formular: C11H18BNO3
Molecular Mass: 223.07652
Monoisotopic Mass: 223.13797384
SMILES and InChIs

SMILES:
B1(c2c(onc2C)C)OC(C(O1)(C)C)(C)C
Canonical SMILES:
Cc1onc(c1B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
InChIKey:
CVLHETBAROWASE-UHFFFAOYSA-N

Cite this record

CBID:87793 http://www.chembase.cn/molecule-87793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
IUPAC Traditional name
3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
Synonyms
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole
3,5-Dimethylisoxazoleboronic acid pinacol ester
3,5-Dimethylisoxazole-4-boronic acid pinacol ester
3,5-Dimethylisoxazole-4-boronic acid, pinacol ester
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole
3,5-Dimethylisoxazole-4-boronic acid, pinacol ester 97%
3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)异噁唑
3,5-二甲基异噁唑硼酸频哪醇酯
3,5-二甲基异噁唑-4-硼酸频哪醇酯
CAS Number
832114-00-8
MDL Number
MFCD05863910
PubChem SID
24883299
162074833
PubChem CID
2758656

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5902762  LogD (pH = 7.4) 2.5902996 
Log P 2.5903  Molar Refractivity 56.8963 cm3
Polarizability 23.529745 Å3 Polar Surface Area 44.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-99°C expand Show data source
95-99 °C(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H18BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 643882 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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