CAS 82061-21-0|四甲基环戊二烯锂|lithium(1+) ion 2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide|lithium(1+) ion 2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide|Lithium tetramethylcyclopentadienide

Molecular Formula

C₉H₁₃Li

Molecular Mass

128.14052

Exact Mass

128.11772997

InChI

InChI=1S/C9H13.Li/c1-6-5-7(2)9(4)8(6)3;/h5H,1-4H3;/q-1;+1

InChIKey

NUPLRAQJROXLAH-UHFFFAOYSA-N

Canonic Smiles

CC1=C(C)C(=C([CH-]1)C)C.[Li+]

Isomeric Smiles

[Li+].CC1=C(C(=C([CH-]1)C)C)C

JChem

Acid pKa

16.327389

H Acceptors

H Donor

LogD (pH = 5.5)

2.472445

LogD (pH = 7.4)

2.472445

Log P

4.1168

Molar Refractivity

41.8798

Polarizability

15.815795

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

四甲基环戊二烯锂Lithium tetramethylcyclopentadienide

IUPAC name

lithium(1+) ion 2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide

IUPAC Traditional name

lithium(1+) ion 2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ide

MDL Number

PubChem SID

CAS Number

PubChem CID

GHS Precautionary statements

P222-P231-P422

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

GHS Signal Word

Danger

Safety Statements

6-16-27-36/37/39

Personal Protective Equipment

Eyeshields, Faceshields, Gloves

GHS Hazard statements

H250

Risk Statements

Hazard Class

4.2

Packing Group

European Hazard Symbols

Flammable (F)

RID/ADR

UN 3391 4.2/PG 1

German water hazard class

MSDS Link

Download link

UN Number

3391

Physical Property

Melting Point

>350 °C(lit.)

Product Information

Linear Formula

LiC5H(CH3)4

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Sigma Aldrich

479438

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Cyclopentadienylphosphanes1
• Ansa-cyclopentadienyl-phenoxy titanium(IV) complexes2
• Titanium and zirconium complexes3
• Hafnocene catalysts4Reactant with SiH-functionalized cyclopentadienes5Reactant in the reduction of beta-diketiminato-titanium(III) complexes6

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