1-Bromo-2-methylheptane

Base Information

• Chemical Name: 1-Bromo-2-methylheptane
• CAS No.: 72279-59-5
• Molecular Formula: C8H17 Br
• Molecular Weight: 193.127
• DSSTox Substance ID: DTXSID70560924
• Mol file: 72279-59-5.mol

Synonyms:1-BROMO-2-METHYLHEPTANE;72279-59-5;Heptane,1-bromo-2-methyl-;SCHEMBL4766963;DTXSID70560924;FNVAPJKLVSMYCG-UHFFFAOYSA-N;AKOS006271523;3-TERT-BUTYLBENZENESULFONYLCHLORIDE;EN300-674063;J-504404

Chemical Property of 1-Bromo-2-methylheptane

Chemical Property:

• Vapor Pressure: 0.739mmHg at 25°C
• Refractive Index: 1.45
• Boiling Point: 190.8°C at 760 mmHg
• Flash Point: 56.1°C
• PSA: 0.00000
• Density: 1.108g/cm³
• LogP: 3.59770
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 192.05136
• Heavy Atom Count: 9
• Complexity: 52.5

Purity/Quality:

98%min ^*data from raw suppliers

1-BROMO-2-METHYLHEPTANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)CBr

Technology Process of 1-Bromo-2-methylheptane

There total 7 articles about 1-Bromo-2-methylheptane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 42.0%

2-methyl-1-heptanol (60435-70-3) → 2-(R,S)-methyl-1-bromoheptane (72279-59-5)

Guidance literature:

With sulfuric acid; hydrogen bromide; at 100 ℃; for 5h;

DOI:10.1002/(SICI)1099-1344(199703)39:3<181::AID-JLCR962>3.0.CO;2-W

Reference yield:

2-methyl-1-(toluene-4-sulfonyloxy)-heptane (119992-80-2) → 2-(R,S)-methyl-1-bromoheptane (72279-59-5)

Guidance literature:

With lithium bromide; In acetone; for 5h; Yield given; Heating;

Reference yield:

2-methylhept-1-ene (15870-10-7) → 2-(R,S)-methyl-1-bromoheptane (72279-59-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: BH₃ / tetrahydrofuran / 5 h / 20 °C

1.2: 95 percent / 3 M aq. NaOH; 30 percent H₂O₂ / 2 h / 20 °C

2.1: pyridine / 4 h

3.1: 3.9 g / LiBr / dimethylformamide / 20 °C

With pyridine; borane; lithium bromide; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1246/bcsj.75.111

upstream raw materials:

2-methyl-1-heptanol

2-methyl-1-(toluene-4-sulfonyloxy)-heptane

2-methylhept-1-ene

2-methylheptanoic acid

Downstream raw materials:

C₂₆H₃₂P⁽¹⁺⁾*C₂₄H₂₀B^(1-)