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1204580-87-9 molecular structure
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2-[2-(cyclohexylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 64992
Molecular Formular: C20H31BO4
Molecular Mass: 346.26874
Monoisotopic Mass: 346.23153987
SMILES and InChIs

SMILES:
c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCC1CCCCC1
Canonical SMILES:
COc1cccc(c1B1OC(C(O1)(C)C)(C)C)OCC1CCCCC1
InChI:
InChI=1S/C20H31BO4/c1-19(2)20(3,4)25-21(24-19)18-16(22-5)12-9-13-17(18)23-14-15-10-7-6-8-11-15/h9,12-13,15H,6-8,10-11,14H2,1-5H3
InChIKey:
OVKBYHAZLAIYIX-UHFFFAOYSA-N

Cite this record

CBID:64992 http://www.chembase.cn/molecule-64992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(cyclohexylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[2-(cyclohexylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-Cyclohexylmethoxy-6-methoxyphenylboronic acid pinacol ester
CAS Number
1204580-87-9
MDL Number
MFCD13152005
PubChem SID
162030731
PubChem CID
56923635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56923635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2938  LogD (pH = 7.4) 5.2938 
Log P 5.2938  Molar Refractivity 94.3845 cm3
Polarizability 39.35928 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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