Home > Compound List > Compound details
1204580-85-7 molecular structure
click picture or here to close

2-[2-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 64999
Molecular Formular: C20H25BO3
Molecular Mass: 324.2217
Monoisotopic Mass: 324.18967506
SMILES and InChIs

SMILES:
c1cc(c(B2OC(C(O2)(C)C)(C)C)cc1C)OCc1ccccc1
Canonical SMILES:
Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
InChI:
InChI=1S/C20H25BO3/c1-15-11-12-18(22-14-16-9-7-6-8-10-16)17(13-15)21-23-19(2,3)20(4,5)24-21/h6-13H,14H2,1-5H3
InChIKey:
VEPULHNEQKEFFW-UHFFFAOYSA-N

Cite this record

CBID:64999 http://www.chembase.cn/molecule-64999.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[2-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-Benzyloxy-5-methylphenylboronic acid pinacol ester
CAS Number
1204580-85-7
MDL Number
MFCD13152011
PubChem SID
162030738
PubChem CID
56923639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070330 external link Add to cart Please log in.
Data Source Data ID
PubChem 56923639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8915  LogD (pH = 7.4) 5.8915 
Log P 5.8915  Molar Refractivity 91.8301 cm3
Polarizability 37.896294 Å3 Polar Surface Area 27.69 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle