3-Bromooctane

Base Information

• Chemical Name: 3-Bromooctane
• CAS No.: 999-64-4
• Molecular Formula: C8H17 Br
• Molecular Weight: 193.127
• Hs Code.: 2903399090
• European Community (EC) Number: 213-664-3
• DSSTox Substance ID: DTXSID20883635
• Nikkaji Number: J217.096E
• Mol file: 999-64-4.mol

Synonyms:3-Bromooctane;999-64-4;Octane, 3-bromo-;EINECS 213-664-3;SCHEMBL598141;DTXSID20883635;AMY12158;MFCD00039185;AKOS009157595;FT-0615231

Chemical Property of 3-Bromooctane

Chemical Property:

• Vapor Pressure: 0.739mmHg at 25°C
• Refractive Index: 1.4582 (589.3 nm 20℃)
• Boiling Point: 190.8°Cat760mmHg
• Flash Point: 56.1°C
• PSA: 0.00000
• Density: 1.108g/cm³
• LogP: 3.74020
• 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:

99.90% ^*data from raw suppliers

3-Bromooctane 95+% ^*data from reagent suppliers

Safty Information:

• Safety Statements: S23:Do not inhale gas/fumes/vapour/spray.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(CC)Br

Technology Process of 3-Bromooctane

There total 13 articles about 3-Bromooctane 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: 95.0%

octan-3-yl 4-methylbenzenesulfonate (4883-87-8) → 3-bromooctane (999-64-4)

Guidance literature:

With 1-n-butyl-3-methylimidazolim bromide; at 60 ℃; for 8h; Inert atmosphere; Green chemistry;

DOI:10.1055/s-0032-1317473 DOI:10.1055/s-0032-1317473

Reference yield: 78.58%

rac-3-octanol (589-98-0) → 3-bromooctane (999-64-4)

Guidance literature:

With phosphorus tribromide; at 100 ℃; for 2h;

DOI:10.1021/jm00143a003

Reference yield:

1-bromo-octane (111-83-1) → 4-bromooctane (999-06-4) + 3-bromooctane (999-64-4) + 2-bromooctane (557-35-7,60251-57-2)

Guidance literature:

ferric(III) bromide; at 200 - 250 ℃; for 21h; Autoclave;

upstream raw materials:

(S)-octan-3-ol

hydrogen bromide

rac-3-octanol

p-toluenesulfonyl chloride

Downstream raw materials:

2,5-bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4-dione

3-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)dione

3-Formylrifamycin SV O-n-Oct-3-yloxim

3-ethyloctan-2-one

Refernces

• 1、 Liu, Yajun,Xu, Yongnan,Jung, Sun Ho,Chae, Junghyun. "A facile and green protocol for nucleophilic substitution reactions of sulfonate esters by recyclable ionic liquids [bmim][X]". . p. 2692 - 2698. Retrieved 2013/01/15.
• 2、 Li, Yujin,Ju, Jie,Jia, Jianhong,Sheng, Weijian,Han, Liang,Gao, Jianrong. "Highly efficient oxidative bromination of alkanes with the HBr-H 2O2 system in the presence of catalyst". experimental part. p. 2428 - 2432. Retrieved 2011/10/03.