2-Bromoheptanoic acid

Base Information

• Chemical Name: 2-Bromoheptanoic acid
• CAS No.: 2624-01-3
• Molecular Formula: C7H13 Br O2
• Molecular Weight: 209.083
• Hs Code.: 2915900090
• European Community (EC) Number: 220-087-0
• DSSTox Substance ID: DTXSID60949103
• Nikkaji Number: J192.137A
• Mol file: 2624-01-3.mol

Synonyms:2-BROMOHEPTANOIC ACID;2624-01-3;A-BROMOHEPTANOIC ACID;2-bromo-heptanoic acid;EINECS 220-087-0;Heptanoic acid, 2-bromo-;SCHEMBL1036505;NQRFAUVGDLHPGH-UHFFFAOYSA-;DTXSID60949103;4,4-vinylidenebis(n,n-dimethylaniline);FT-0634411

Chemical Property of 2-Bromoheptanoic acid

Chemical Property:

• Vapor Pressure: 0.00274mmHg at 25°C
• Refractive Index: 1.4710 (estimate)
• Boiling Point: 265°Cat760mmHg
• Flash Point: 114.1°C
• PSA: 37.30000
• Density: 1.373g/cm³
• LogP: 2.41480
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 208.00989
• Heavy Atom Count: 10
• Complexity: 104

Purity/Quality:

98%Min ^*data from raw suppliers

2-BROMOHEPTANOIC ACID 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C(=O)O)Br

Technology Process of 2-Bromoheptanoic acid

There total 5 articles about 2-Bromoheptanoic acid 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: 69.0%

oenanthic acid (111-14-8) → 2-bromoheptanoic acid (2624-01-3)

Guidance literature:

With thionyl chloride; bromine; sodium hydroxide; at 20 ℃; Reflux;

DOI:10.3762/bjoc.10.265

Reference yield: 12.0%

ethyl 1-heptenyl ether (16627-11-5) → oenanthic acid (111-14-8) + ethyl heptanoate (106-30-9) + 2-bromoheptanoic acid (2624-01-3) + ethyl 2-bromoheptanoate (355152-68-0,5333-88-0)

Guidance literature:

With sodium bromate; sodium hydrogensulfite; In water; at 60 ℃; for 16.25h;

DOI:10.1246/bcsj.70.2561

Reference yield:

2-bromo-heptanoyl chloride (394213-16-2) → 2-bromoheptanoic acid (2624-01-3)

Guidance literature:

With water;

DOI:10.1007/s11743-015-1751-1

upstream raw materials:

oenanthic acid

2-bromoheptanal

ethyl 1-heptenyl ether

Heptanoic acid chloride

Downstream raw materials:

2-Benzaminooxy-heptansaeure-⁽¹⁾

2-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)-heptanoic acid

2-aminoheptanoic acid

monoamyl succinic acid

Refernces

• 1、 Syrpas, Michail,Ruysbergh, Ewout,Stevens, Christian V.,De Kimpe, Norbert,Mangelinckx, Sven. "Synthesis and biological evaluation of novel N-α-haloacylated homoserine lactones as quorum sensing modulators". . p. 2539 - 2549. Retrieved 2015/02/19.
• 2、 Sakaguchi, Satoshi,Kikuchi, Daisuke,Ishii, Yasutaka. "Oxidation of Diols and Ethers by NaBrO3/NaHSO3 Reagent". . p. 2561 - 2566. Retrieved 2007/10/03.