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30980-37-1 molecular structure
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[(6-phenoxyhexa-2,4-diyn-1-yl)oxy]benzene

ChemBase ID: 152054
Molecular Formular: C18H14O2
Molecular Mass: 262.30256
Monoisotopic Mass: 262.09937969
SMILES and InChIs

SMILES:
c1ccc(cc1)OCC#CC#CCOc1ccccc1
Canonical SMILES:
c1ccc(cc1)OCC#CC#CCOc1ccccc1
InChI:
InChI=1S/C18H14O2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h3-8,11-14H,15-16H2
InChIKey:
ZBTRFBNXAKJTBI-UHFFFAOYSA-N

Cite this record

CBID:152054 http://www.chembase.cn/molecule-152054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(6-phenoxyhexa-2,4-diyn-1-yl)oxy]benzene
IUPAC Traditional name
[(6-phenoxyhexa-2,4-diyn-1-yl)oxy]benzene
Synonyms
1,6-Diphenoxy-2,4-hexadiyne
1,6-二苯氧基-2,4-己二炔
1,6-联苯氧基-2,4-己二炔
CAS Number
30980-37-1
MDL Number
MFCD00041712
Beilstein Number
1979094
1886340
PubChem SID
162246199
24866710
PubChem CID
1810326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1810326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.407312  LogD (pH = 7.4) 4.407312 
Log P 4.407312  Molar Refractivity 80.2002 cm3
Polarizability 30.151108 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-83°C expand Show data source
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
TSCA Listed
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
≥98.0% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C18H14O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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