lithium(1+) ion 2-methylpropan-2-olate

• ChemBase ID: 108925
• Molecular Formular: C4H9LiO
• Molecular Mass: 80.05466
• Monoisotopic Mass: 80.08134446
• SMILES: [Li+].CC(C)(C)[O-]
• Canonical SMILES: [O-]C(C)(C)C.[Li+]
• InChI: InChI=1S/C4H9O.Li/c1-4(2,3)5;/h1-3H3;/q-1;+1
• InChIKey: LZWQNOHZMQIFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-methylpropan-2-olate
• IUPAC Traditional name: lithium(1+) ion 2-methylpropan-2-olate; LithoTab t-butyl hydroxide; lithium(1+) ion t-butyl hydroxide
• Synonyms: LITHIUM tert-BUTOXIDE; Lithium tert-butoxide solution; Lithium tert-butoxide; 叔丁醇锂 溶液; 叔丁醇锂

Database IDs

• CAS Number: 12264-86-7; 1907-33-1
• EC Number: 217-611-5
• MDL Number: MFCD00050479
• Beilstein Number: 3620018
• PubChem SID: 162095667; 24864902; 24864726; 24864728
• PubChem CID: 23664764

CALCULATED PROPERTIES

• Acid pKa: 18.086988
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• Molar Refractivity: 32.6172 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown liquid; Powder
• Melting Point: ca 150°C dec.
• Boiling Point: 67 °C; 68-70 °C
• Flash Point: -18.4 °F; -19 °C; -2.2 °F; -28 °C
• Density: 0.69 g/mL at 25 °C; 0.888 g/mL at 25 °C; 0.89 g/mL at 20 °C

Safety Information

• Storage Warning: Air & Moisture Sensitive
• RTECS: UB8520000
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); X
• UN Number: 2924; 3206; UN3206
• German water hazard class: 3
• Hazard Class: 3; 4.2
• Packing Group: 2; II
• Risk Statements: 11-14-19-34-37; 11-14-22-34; 11-14-34; 11-14-34-48/20-51/53-62-65-67
• Safety Statements: 16-26-36/37/39-45; 16-26-36/37/39-45-61-62; 7/8-26-33-36/37/39-43-45; 8-16-26-30-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H251-H304-H314-H336-H361f-H373-H411; H225-H251-H314-H335; H251-H302-H314; H251-H314-H302
• GHS Precautionary statements: P210-P235 + P410-P261-P273-P280-P301 + P310; P210-P235 + P410-P261-P280-P305 + P351 + P338-P310; P210-P280-P305+P351+P338-P310-P370+P378I-P402+P404; P235 + P410-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; 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; UN 3206 4.2/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.; Reacts violently with water.

Product Information

• Purity: ≥95% (T); 97%; 99.9% (metals basis)
• Concentration: ~1 M in THF; 1.0 M in hexanes; 1.0 M in THF
• Grade: technical
• Impurities: ≤3% LiOH and Li2CO3
• Linear Formula: (CH3)3COLi

DETAILS

MP Biomedicals - 05209252

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 398209

Packaging
50, 250 mL in Sure/Seal™

Sigma Aldrich - 398195

Packaging
50, 250 mL in Sure/Seal™

Sigma Aldrich - 400173

Packaging
25, 100 g in glass bottle