2-Bromoheptane

Base Information

• Chemical Name: 2-Bromoheptane
• CAS No.: 1974-04-5
• Deprecated CAS: 63789-83-3
• Molecular Formula: C7H15Br
• Molecular Weight: 179.1
• European Community (EC) Number: 217-824-3
• NSC Number: 11768
• DSSTox Substance ID: DTXSID40870921
• Nikkaji Number: J97.469B
• Mol file: 1974-04-5.mol

Synonyms:2-BROMOHEPTANE;1974-04-5;Heptane, 2-bromo-;2-Heptyl bromide;6-bromoheptane;2-bromanylheptane;NSC11768;1-Methylhexyl bromide;(1-methyl)hexylbromide;(1-methyl) hexylbromide;SCHEMBL1896962;2-Bromoheptane, technical grade;DTXSID40870921;EINECS 217-824-3;MFCD00000164;NSC 11768;NSC-11768;AKOS009157870;FT-0611326;A813910;J-508521

Chemical Property of 2-Bromoheptane

Chemical Property:

• Appearance/Colour: COA
• Vapor Pressure: 2.18mmHg at 25°C
• Melting Point: 47°C
• Refractive Index: n20/D 1.447(lit.)
• Boiling Point: 168 °C at 760 mmHg
• Flash Point: 47.2 °C
• PSA: 0.00000
• Density: 1.136 g/cm³
• LogP: 3.35010
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 178.03571
• Heavy Atom Count: 8
• Complexity: 43.7

Purity/Quality:

99% ^*data from raw suppliers

2-Bromoheptane technical grade ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(C)Br
• Uses: 2-Bromoheptane has been used in the preparation of:racemic alcohol, 2-methylheptanolglutathione (GSH) derivativesGSH analog that contains tetrazole isostere (Tet-sHep)

Technology Process of 2-Bromoheptane

There total 17 articles about 2-Bromoheptane 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%

2-(p-toluensulfinyl)heptane (89149-56-4,89149-57-5) → 2-bromoheptane (1974-04-5) + toluene-p-sulfonyl bromide (1950-69-2)

Guidance literature:

With bromine; In chloroform; for 2.5h; Further byproducts given;

DOI:10.1016/S0040-4020(01)88628-2

Reference yield: 48.0%

n-heptane (142-82-5) → 4-bromoheptane (998-93-6) + 3-bromoheptane (116435-51-9,1974-05-6,116724-27-7) + 2-bromoheptane (1974-04-5)

Guidance literature:

With manganese(IV) oxide; bromine; at 60 ℃; for 0.333333h;

DOI:10.1016/j.tetlet.2004.11.113

Reference yield:

1-fluoroheptane (661-11-0) → 1-Bromoheptane (629-04-9) + 2-bromoheptane (1974-04-5)

Guidance literature:

With boron tribromide; In hexane; at 0 ℃; for 0.0833333h; Yield given. Title compound not separated from byproducts;

DOI:10.1016/0022-1139(94)03193-4

upstream raw materials:

1-Heptene

2-Heptanol

n-heptane

heptan-3-ol

Downstream raw materials:

4-methyl-2-nonanone

heptane-2-thiol

n-heptane

2-heptylamine

Refernces

• 1、 Tortajada, Andreu,Duan, Yaya,Sahoo, Basudev,Cong, Fei,Toupalas, Georgios,Sallustrau, Antoine,Loreau, Olivier,Audisio, Davide,Martin, Ruben. "Catalytic Decarboxylation/Carboxylation Platform for Accessing Isotopically Labeled Carboxylic Acids". . p. 5897 - 5901. Retrieved 2019/06/17.
• 2、 Jiang, Xuefeng,Shen, Meihua,Tang, Yu,Li, Chaozhong. "Chemoselective monobromination of alkanes promoted by unactivated MnO 2". . p. 487 - 489. Retrieved 2007/10/03.