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934586-50-2 molecular structure
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2-(2,3-dihydro-1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 101070
Molecular Formular: C14H19BO3
Molecular Mass: 246.10986
Monoisotopic Mass: 246.14272487
SMILES and InChIs

SMILES:
B1(c2c3OCCc3ccc2)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccc2c1OCC2
InChI:
InChI=1S/C14H19BO3/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-7H,8-9H2,1-4H3
InChIKey:
HCAAUTYLSSDHFV-UHFFFAOYSA-N

Cite this record

CBID:101070 http://www.chembase.cn/molecule-101070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(2,3-dihydro-1-benzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrobenzo[b]furan
2-(2,3-Dihydrobenzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
934586-50-2
MDL Number
MFCD11109314
PubChem SID
162088202
PubChem CID
43811027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43811027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6294  LogD (pH = 7.4) 3.6294 
Log P 3.6294  Molar Refractivity 65.4859 cm3
Polarizability 27.551392 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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