(2-phenylethynyl)lithium

• ChemBase ID: 146316
• Molecular Formular: C8H5Li
• Molecular Mass: 108.0663
• Monoisotopic Mass: 108.05512971
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 4440-01-1
• MDL Number: MFCD00061543
• PubChem SID: 24860842; 162240514
• PubChem CID: 3437284

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0168
• LogD (pH = 7.4): 2.0168
• Log P: 2.0168
• Molar Refractivity: 29.6473 cm^3
• Polarizability: 14.159199 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.91 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H261-H314-H335
• GHS Precautionary statements: P210-P231 + P232-P261-P280-P305 + P351 + P338-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3399 4.3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 1.0 M in THF
• Linear Formula: C6H5C≡CLi

DETAILS

Sigma Aldrich - 340677

Packaging
100 mL in Sure/Seal™