bromo(3,7-dimethyloctyl)magnesium

• ChemBase ID: 142310
• Molecular Formular: C10H21BrMg
• Molecular Mass: 245.48274
• Monoisotopic Mass: 244.06770437
• SMILES: CC(C)CCCC(C)CC[Mg]Br
• Canonical SMILES: Br[Mg]CCC(CCCC(C)C)C
• InChI: InChI=1S/C10H21.BrH.Mg/c1-5-10(4)8-6-7-9(2)3;;/h9-10H,1,5-8H2,2-4H3;1H;/q;;+1/p-1
• InChIKey: CZIGPVDHJSGGIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(3,7-dimethyloctyl)magnesium
• IUPAC Traditional name: bromo(3,7-dimethyloctyl)magnesium
• Synonyms: 3,7-Dimethyloctylmagnesium bromide solution; 3,7-二甲基辛基溴化镁 溶液

Database IDs

• CAS Number: 114499-45-5
• MDL Number: MFCD06798074
• PubChem SID: 162236540; 24882899
• PubChem CID: 11107616

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0346
• LogD (pH = 7.4): 4.0346
• Log P: 4.0346
• Molar Refractivity: 55.8623 cm^3
• Polarizability: 23.686237 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -13 °F; -25 °C
• Density: 0.856 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Highly flammable (F+); Harmful (Xn)
• UN Number: 1155
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-19-22-66-67
• Safety Statements: 9-16-29-33
• RID/ADR: UN 1155 3/PG 1

Product Information

• Concentration: 1.0 M in diethyl ether
• Empirical Formula (Hill Notation): C10H21BrMg

DETAILS

Sigma Aldrich - 637963

Packaging
100 mL in Sure/Seal™