tert-butyl(chloro)magnesium

• ChemBase ID: 137261
• Molecular Formular: C4H9ClMg
• Molecular Mass: 116.87226
• Monoisotopic Mass: 116.02431967
• SMILES: CC(C)(C)[Mg]Cl
• Canonical SMILES: Cl[Mg]C(C)(C)C
• InChI: InChI=1S/C4H9.ClH.Mg/c1-4(2)3;;/h1-3H3;1H;/q;;+1/p-1
• InChIKey: ZDRJSYVHDMFHSC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(chloro)magnesium
• IUPAC Traditional name: tert-butyl(chloro)magnesium
• Synonyms: tert-Butylmagnesium chloride solution; 叔丁基氯化镁 溶液

Database IDs

• CAS Number: 677-22-5
• MDL Number: MFCD00000465
• Beilstein Number: 3535403
• PubChem SID: 162231526; 24862448; 24853442; 24862449
• PubChem CID: 2724198

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.0438
• LogD (pH = 7.4): 1.0438
• Log P: 1.0438
• Molar Refractivity: 25.6386 cm^3
• Polarizability: 11.936752 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; -40 °C; -40 °F
• Density: 0.828 g/mL at 25 °C; 0.931 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: 1
• Risk Statements: 11-14/15-19-22-34-67; 11-14/15-19-34-37
• Safety Statements: 16-26-36/37/39-43-45; 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H250-H260-H314-H335; H225-H261-H302-H314-H336
• GHS Precautionary statements: P210-P222-P223-P231 + P232-P370 + P378-P422; 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 1
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.

Product Information

• Concentration: 1.0 M in THF; 2.0 M in diethyl ether
• Linear Formula: (CH3)3CMgCl

DETAILS

Sigma Aldrich - 364657

Other Notes
Storage below 25°C may cause formation of crystalline magnesium salts. Moving container to a warm location and occasional gentle swirling should redissolve the solid.
Packaging
200 mL in Sure-Pac™
Recommended products
Angled septum-inlet adapter Z118206 or straight septum-inlet adapter, 6mm I.D. inlet, Z118141 or straight septum-inlet adapter, 13mm I.D. inlet, Z118192 is recommended.

Sigma Aldrich - 224499

Application
Reagent used in an Fe(acac)3-catalyzed cross-coupling with chloroenynols.1
Packaging
100, 800 mL in Sure/Seal™

Sigma Aldrich - 364649

Other Notes
Storage below 25°C may cause formation of crystalline magnesium salts. Moving container to a warm location and ocassional gentle swirling should redissolve the solid.
Packaging
100, 800 mL in Sure/Seal™