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501014-47-7 molecular structure
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4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one

ChemBase ID: 302606
Molecular Formular: C11H19BO5
Molecular Mass: 242.07656
Monoisotopic Mass: 242.13255411
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)CCC1COC(=O)O1
Canonical SMILES:
O=C1OCC(O1)CCB1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H19BO5/c1-10(2)11(3,4)17-12(16-10)6-5-8-7-14-9(13)15-8/h8H,5-7H2,1-4H3
InChIKey:
KPNGGVXATZKWPV-UHFFFAOYSA-N

Cite this record

CBID:302606 http://www.chembase.cn/molecule-302606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
IUPAC Traditional name
4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
Synonyms
2-(1,3-Dioxolan-2-on-4-yl)-1-ethylboronic acid pinacol ester
2-(1,3-二氧合-2-酮-4-基)-1-乙基硼酸频哪酯
CAS Number
501014-47-7
MDL Number
MFCD03788724

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L19533 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5353  LogD (pH = 7.4) 2.5353 
Log P 2.5353  Molar Refractivity 55.6251 cm3
Polarizability 24.416023 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.5430 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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