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14262-60-3 molecular structure
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2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene

ChemBase ID: 152366
Molecular Formular: C18H20O5
Molecular Mass: 316.3484
Monoisotopic Mass: 316.13107374
SMILES and InChIs

SMILES:
c1ccc2c(c1)OCCOCCOc1ccccc1OCCO2
Canonical SMILES:
O1CCOc2ccccc2OCCOc2c(OCC1)cccc2
InChI:
InChI=1S/C18H20O5/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17/h1-8H,9-14H2
InChIKey:
QSBFECWPKSRWNM-UHFFFAOYSA-N

Cite this record

CBID:152366 http://www.chembase.cn/molecule-152366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
IUPAC Traditional name
23DIBENZO15CROWN5ether
Synonyms
Dibenzo-15-crown-5
二苯并-15-冠醚-5
CAS Number
14262-60-3
MDL Number
MFCD00055949
Beilstein Number
1690434
PubChem SID
162246511
PubChem CID
373245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33527 external link Add to cart Please log in.
Data Source Data ID
PubChem 373245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9257812  LogD (pH = 7.4) 2.9257812 
Log P 2.9257812  Molar Refractivity 85.0743 cm3
Polarizability 33.650276 Å3 Polar Surface Area 46.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C18H20O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33527 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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