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Lithium Acetylide-Ethylenediamine Complex
CAS: 6867-30-7 | C4H9LiN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6867-30-7
Molecular Formula:
C4H9LiN2
Molecular Weight:
92.07099999999998 g/mol
Names and Synonyms:
Lithium Acetylide-Ethylenediamine Complex
Common Name
Ethynyl lithium-ethylene diamine complex
Synonym
Lithium acetylide-ethylenediamine complex
Synonym
(1,2-Diaminoethane)(ethynyl)lithium
Synonym
(Acetylido)(ethylenediamine)lithium
Synonym
Lithium acetylide-ethylenediamine (1:1)
Synonym
Ethylenediamine compd. with Li acetylide
Synonym
(1,2-Ethanediamine-N,N′)ethynyllithium
Synonym
Ethynyllithium complex with 1,2-ethanediamine (1:1)
Synonym
(1,2-Ethanediamine-κN1,κN2)ethynyllithium
Synonym
Lithium acetylide (Li(HC2)), compd. with ethylenediamine (1:1)
Synonym
Lithium, (1,2-ethanediamine-κN,κN′)ethynyl-
Synonym
Lithium, (1,2-ethanediamine-N,N′)ethynyl-
Synonym
Ethylenediamine, compd. with lithium acetylide (Li(HC2)) (1:1)
Synonym
Lithium, (1,2-ethanediamine-κN1,κN2)ethynyl-
Synonym
Identifiers:
SMILES:
NCCN.[C-]#C.[Li+]
InChI:
InChI=1S/C2H8N2.C2H.Li/c3-1-2-4;1-2;/h1-4H2;1H;/q;-1;+1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.07099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.092577838 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -3.8862099999999993 | RDKit |
| molecular_mass | 92.07 g/mol | Legacy Database |
| cas-canonical-smile | C#[C-][Li+]1[NH2]CC[NH2]1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H8N2.C2H.Li/c3-1-2-4;1-2;/h1-4H2;1H;/q;-1;+1 None | Legacy Database |
| cas-inchi-key | InChIKey=WMWSRIHFAVOHSW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Lithium acetylide-ethylenediamine complex None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.2968 | RDKit |