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347389-74-6 molecular structure
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2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 309606
Molecular Formular: C8H13BO2
Molecular Mass: 151.99862
Monoisotopic Mass: 152.10086006
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)C#C
Canonical SMILES:
C#CB1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C8H13BO2/c1-6-9-10-7(2,3)8(4,5)11-9/h1H,2-5H3
InChIKey:
ZEOXJIIUMORBNN-UHFFFAOYSA-N

Cite this record

CBID:309606 http://www.chembase.cn/molecule-309606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
347389-74-6
MDL Number
MFCD13182122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4996  LogD (pH = 7.4) 2.4996 
Log P 2.4996  Molar Refractivity 37.2218 cm3
Polarizability 17.006094 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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