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Molecule
Phenyllithium
CAS: 591-51-5 · C6H5Li
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-51-5
- Molecular Formula
- C6H5Li
- Molecular Mass
- 84.05 g/mol
Identifiers
CAS Registry Number
591-51-5
SMILES
[Li].[c]1ccccc1
InChI Key
NHKJPPKXDNZFBJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;
Names and Synonyms
- Phenyllithium Synonym
- Lithium, phenyl- Synonym
- Phenyllithium Synonym
- Lithium, diphenyldi- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.05 g/mol | CAS Common Chemistry |
| 84.05512970999999 g/mol | RDKit | |
| 84.047 g/mol | RDKit | |
| 86.063 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenyllithium | CAS Common Chemistry |
| Canonical SMILES | [Li]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H; | CAS Common Chemistry |
| InChI Key | InChIKey=NHKJPPKXDNZFBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-163 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Phenyllithium | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.1059899999999998 | RDKit |
| 1.106 | RDKit | |
| Molar Refractivity | 31.031999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.047 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 84.05 g/mol. Edit any field — others recompute live.
