lithium(1+) ion benzenolate

• ChemBase ID: 148889
• Molecular Formular: C6H5LiO
• Molecular Mass: 100.0443
• Monoisotopic Mass: 100.05004433
• SMILES: [Li+].c1ccc(cc1)[O-]
• Canonical SMILES: [O-]c1ccccc1.[Li+]
• InChI: InChI=1S/C6H6O.Li/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• InChIKey: XAVQZBGEXVFCJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion benzenolate
• IUPAC Traditional name: lithium(1+) ion phenolate
• Synonyms: Phenol lithium salt; Lithium phenoxide solution; 苯酚 锂盐; 苯氧基锂 溶液

Database IDs

• CAS Number: 555-24-8
• MDL Number: MFCD00013473
• Beilstein Number: 3569793
• PubChem SID: 24864912; 162243061
• PubChem CID: 11815295

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 38.5892 cm^3
• Polarizability: 10.672626 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67 °C
• Flash Point: -19 °C; -2.2 °F
• Density: 0.918 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 1.0 M in THF
• Linear Formula: C6H5OLi

DETAILS

Sigma Aldrich - 400378

Packaging
100 mL in Sure/Seal™