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4440-01-1 molecular structure
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(2-phenylethynyl)lithium

ChemBase ID: 146316
Molecular Formular: C8H5Li
Molecular Mass: 108.0663
Monoisotopic Mass: 108.05512971
SMILES and InChIs

SMILES:
[Li]C#Cc1ccccc1
Canonical SMILES:
[Li]C#Cc1ccccc1
InChI:
InChI=1S/C8H5.Li/c1-2-8-6-4-3-5-7-8;/h3-7H;
InChIKey:
QQONVLVTCMNCTJ-UHFFFAOYSA-N

Cite this record

CBID:146316 http://www.chembase.cn/molecule-146316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-phenylethynyl)lithium
IUPAC Traditional name
(2-phenylethynyl)lithium
Synonyms
(Phenylethynyl)lithium
Lithium phenylacetylide solution
苯基乙炔化锂
苯乙酰锂 溶液
CAS Number
4440-01-1
MDL Number
MFCD00061543
PubChem SID
162240514
24860842
PubChem CID
3437284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
340677 external link Add to cart Please log in.
Data Source Data ID
PubChem 3437284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0168  LogD (pH = 7.4) 2.0168 
Log P 2.0168  Molar Refractivity 29.6473 cm3
Polarizability 14.159199 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)
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.91 g/mL at 25 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
3399 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-14-19-34-37 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H261-H314-H335 expand Show data source
GHS Precautionary statements
P210-P231 + P232-P261-P280-P305 + P351 + P338-P422 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3399 4.3/PG 2 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Concentration
1.0 M in THF expand Show data source
Linear Formula
C6H5C≡CLi expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 340677 external link
Packaging
100 mL in Sure/Seal™

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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