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664991-83-7 molecular structure
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4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane

ChemBase ID: 90228
Molecular Formular: C15H21BO4
Molecular Mass: 276.13584
Monoisotopic Mass: 276.15328955
SMILES and InChIs

SMILES:
O1C(C1)COc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)OCC1OC1
InChI:
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)11-5-7-12(8-6-11)17-9-13-10-18-13/h5-8,13H,9-10H2,1-4H3
InChIKey:
SMSGMQUMNANAOD-UHFFFAOYSA-N

Cite this record

CBID:90228 http://www.chembase.cn/molecule-90228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
Synonyms
4,4,5,5-Tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
4-(Oxiran-2-ylmethoxy)benzeneboronic acid, pinacol ester 98%
4-(2-Oxiranylmethoxy)benzeneboronic acid pinacol ester
4-(2-环氧乙烷甲氧基)苯硼酸频哪醇酯
CAS Number
664991-83-7
MDL Number
MFCD09027286
PubChem SID
162077065
PubChem CID
44119572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3757  LogD (pH = 7.4) 3.3757 
Log P 3.3757  Molar Refractivity 70.921 cm3
Polarizability 30.16269 Å3 Polar Surface Area 40.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-61°C expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
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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