phenyllithium

• ChemBase ID: 128931
• Molecular Formular: C6H5Li
• Molecular Mass: 84.0449
• Monoisotopic Mass: 84.05512971
• SMILES: [Li]c1ccccc1
• Canonical SMILES: [Li]c1ccccc1
• InChI: InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H
• InChIKey: NHKJPPKXDNZFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyllithium
• IUPAC Systematic name: Phenyllithium
• IUPAC Traditional name: phenyllithium
• Synonyms: Phenyl lithium; Phenyllithium; PhLi; Phenyllithium solution; 苯基锂 溶液

Database IDs

• CAS Number: 591-51-5
• EC Number: 209-720-1
• MDL Number: MFCD00014254
• Beilstein Number: 506502
• PubChem SID: 24881428; 162223233; 24845894
• PubChem CID: 637932
• CHEBI ID: 51470
• Chemspider ID: 10254416
• Gmelin ID: 2849
• MeSH Name: phenyllithium
• Wikipedia Title: Phenyllithium

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6022
• LogD (pH = 7.4): 1.6022
• Log P: 1.6022
• Molar Refractivity: 25.4743 cm^3
• Polarizability: 11.611633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Reacts in water
• Apperance: Colorless crystals
• Boiling Point: 140 - 143°C
• Flash Point: 1 °F; -17 °C
• Density: 0.828 g/mL at 25 °C; 0.835 g/mL at 25 °C; 0.835 g/mL at 25 °C(lit.); 828 mg cm^-3
• Std enthalpy of formation: 48.3-52.5 kJ mol^-1

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 3392; 3394
• German water hazard class: 2; 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 11-14-17-34-52/53; 14-17-19-22-34-50/53-65-66-67; 17-36/37/38-52/53; R14, R17, R23, R24, R25, R46, R48
• Safety Statements: 26-36/37/39-45-61; 26-61; 6.2-16-26-36/37/39-43.4-45-60-61-62; S8, S9, S16, S26, S30, S46, S37, S39, S45
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H315-H319-H335-H412
• GHS Precautionary statements: P222-P231-P261-P273-P305 + P351 + P338-P422
• RID/ADR: UN 3392 4.2/PG 1; UN 3394 4.2/PG 1
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~1.9 M in dibutyl ether; 1.8 M in dibutyl ether; 1.9 M in cyclohexane/ether (7:3)
• Compostion: halide, ~0.05 M
• Empirical Formula (Hill Notation): C6H5Li

DETAILS

Sigma Aldrich - 221023

Packaging
Packaged under nitrogen in poly-coated Sure/Seal™ bottles
Legal Information
Sure/Seal is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 593230

Packaging
50, 100, 800 mL in Sure/Seal™