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7567-63-7 molecular structure
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1,3,5-triethynylbenzene

ChemBase ID: 76485
Molecular Formular: C12H6
Molecular Mass: 150.17604
Monoisotopic Mass: 150.04695019
SMILES and InChIs

SMILES:
C#Cc1cc(cc(c1)C#C)C#C
Canonical SMILES:
C#Cc1cc(C#C)cc(c1)C#C
InChI:
InChI=1S/C12H6/c1-4-10-7-11(5-2)9-12(6-3)8-10/h1-3,7-9H
InChIKey:
ZDRMMTYSQSIGRY-UHFFFAOYSA-N

Cite this record

CBID:76485 http://www.chembase.cn/molecule-76485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-triethynylbenzene
IUPAC Traditional name
1,3,5-triethynylbenzene
Synonyms
1,3,5-Triethynylbenzene
1,3,5-Triethynylbenzene
1,3,5-三乙炔苯
CAS Number
7567-63-7
MDL Number
MFCD00068621
PubChem SID
162041389
PubChem CID
139048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 139048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4257517  LogD (pH = 7.4) 2.4257517 
Log P 2.4257517  Molar Refractivity 41.5749 cm3
Polarizability 18.109901 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-107°C expand Show data source
105-107°C expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1325 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
7-26-33-37-43-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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