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935-14-8 molecular structure
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1,4-diethynylbenzene

ChemBase ID: 76484
Molecular Formular: C10H6
Molecular Mass: 126.15464
Monoisotopic Mass: 126.04695019
SMILES and InChIs

SMILES:
C#Cc1ccc(cc1)C#C
Canonical SMILES:
C#Cc1ccc(cc1)C#C
InChI:
InChI=1S/C10H6/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5-8H
InChIKey:
MVLGANVFCMOJHR-UHFFFAOYSA-N

Cite this record

CBID:76484 http://www.chembase.cn/molecule-76484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethynylbenzene
IUPAC Traditional name
1,4-diethynylbenzene
Synonyms
1,4-Diethynylbenzene
1,4-Diethynylbenzene
1,4-二乙炔苯
CAS Number
935-14-8
MDL Number
MFCD00078375
PubChem SID
162041388
24882477
PubChem CID
120463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 120463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2749164  LogD (pH = 7.4) 2.2749164 
Log P 2.2749164  Molar Refractivity 36.4026 cm3
Polarizability 15.537366 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
94-98 °C(lit.) expand Show data source
95°C°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
CZ5643000 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
43-52/53 expand Show data source
Safety Statements
37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Linear Formula
HC≡CC6H4C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632090 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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