Home > Compound List > Compound details
84227-47-4 molecular structure
click picture or here to close

10-benzyl-1,4,7-trioxa-10-azacyclododecane

ChemBase ID: 156172
Molecular Formular: C15H23NO3
Molecular Mass: 265.34802
Monoisotopic Mass: 265.1677936
SMILES and InChIs

SMILES:
c1ccc(cc1)CN1CCOCCOCCOCC1
Canonical SMILES:
O1CCN(CCOCCOCC1)Cc1ccccc1
InChI:
InChI=1S/C15H23NO3/c1-2-4-15(5-3-1)14-16-6-8-17-10-12-19-13-11-18-9-7-16/h1-5H,6-14H2
InChIKey:
JPSAXKRUQAICFV-UHFFFAOYSA-N

Cite this record

CBID:156172 http://www.chembase.cn/molecule-156172.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-benzyl-1,4,7-trioxa-10-azacyclododecane
IUPAC Traditional name
10-benzyl-1,4,7-trioxa-10-azacyclododecane
Synonyms
10-Benzyl-1,4,7-trioxa-10-azacyclododecane
1-Benzyl-1-aza-12-crown-4
10-苄基-1,4,7-三氧杂-10-氮杂环十二烷
1-苄基-1-氮杂-12-冠-4
CAS Number
84227-47-4
MDL Number
MFCD00142584
Beilstein Number
4472421
PubChem SID
162250310
24847555
PubChem CID
766194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
13225 external link Add to cart Please log in.
Data Source Data ID
PubChem 766194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7068678  LogD (pH = 7.4) 1.031159 
Log P 1.6021911  Molar Refractivity 75.7622 cm3
Polarizability 29.7721 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
140 °C/0.05 mmHg(lit.) expand Show data source
Density
1.085 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.524 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H23NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 13225 external link
Other Notes
Lariat crown ether complexing lithium specifically1,2

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