2-Octan-2-yloxycarbonylbenzoic acid; 2-(2-phenoxyethoxycarbonyl)benzoic acid

Base Information

• Chemical Name: 2-Octan-2-yloxycarbonylbenzoic acid; 2-(2-phenoxyethoxycarbonyl)benzoic acid
• CAS No.: 69043-96-5
• Molecular Formula: C₅H₉BrO₂
• Molecular Weight: 181.029
• Hs Code.: 2915600000
• European Community (EC) Number: 269-079-9
• DSSTox Substance ID: DTXSID40276080
• Mol file: 69043-96-5.mol

Synonyms:68187-21-3;DTXSID40276080;EINECS 269-079-9;2-octan-2-yloxycarbonylbenzoic acid;2-(2-phenoxyethoxycarbonyl)benzoic acid;A836327;2-(1-methylheptoxycarbonyl)benzoic acid;2-[octan-2-yloxy(oxo)methyl]benzoic acid;2-[oxo(2-phenoxyethoxy)methyl]benzoic acid

Chemical Property of 2-Octan-2-yloxycarbonylbenzoic acid; 2-(2-phenoxyethoxycarbonyl)benzoic acid

Chemical Property:

• Appearance/Colour: Liquid
• Refractive Index: n20/D 1.452(lit.)
• Boiling Point: 137-138ºC50 mm Hg(lit.)
• Flash Point: 155 °F
• PSA: 26.30000
• Density: 1.573 g/mL at 25ºC(lit.)
• LogP: 1.33290
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 564.23593272
• Heavy Atom Count: 41
• Complexity: 662

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: UVCB
• Canonical SMILES: CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O.C1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2C(=O)O

Technology Process of 2-Octan-2-yloxycarbonylbenzoic acid; 2-(2-phenoxyethoxycarbonyl)benzoic acid

There total 12 articles about 2-Octan-2-yloxycarbonylbenzoic acid; 2-(2-phenoxyethoxycarbonyl)benzoic 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%

methanol (67-56-1) + 2-Bromobutyric acid (80-58-0) → Methyl 2-bromobutyrate (3196-15-4,69043-96-5)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In diethyl ether; at 25 ℃; for 3h; Inert atmosphere;

DOI:10.1021/ja5109084

Reference yield:

butyryl chloride (141-75-3) → Methyl 2-bromobutyrate (3196-15-4,69043-96-5)

Guidance literature:

With bromine; Erwaermen des Reaktionsprodukts mit Methanol;

DOI:10.1002/ardp.19592921102

Reference yield:

→ Methyl 2-bromobutyrate (3196-15-4,69043-96-5)

Guidance literature:

With bromine;

upstream raw materials:

butyryl chloride

methanol

butyric acid

2-bromobutanoyl chloride

Downstream raw materials:

2-(2,4,6-Tribrom-3-acetamino-phenoxy)-buttersaeure

7-bromo-2-ethyl-4-methyl-benzo[f][1,4]oxazepine-3,5-dione

2-(2,4-diiodo-6-methylcarbamoyl-phenoxy)-butyric acid methyl ester

2-(2,4-dibromo-6-methylcarbamoyl-phenoxy)-butyric acid methyl ester

Refernces

• 1、 Spanik, Ivan,Kaceriakova, Darina,Krupcik, Jan,Armstrong, Daniel Wayne. "GC separation of enantiomers of alkyl esters of 2-bromo substituted carboxylic acids enantiomers on 6-tbdms-2,3-di-alkyl- β- And γ-cyclodextrin stationary phases". . p. 279 - 285. Retrieved 2014/06/09.
• 2、 Prokop, Zbynek,Sato, Yukari,Brezovsky, Jan,Mozga, Tomas,Chaloupkova, Radka,Koudelakova, Tana,Jerabek, Petr,Stepankova, Veronika,Natsume, Ryo,Van Leeuwen, Jan G. E.,Janssen, Dick B.,Florian, Jan,Nagata, Yuji,Senda, Toshiya,Damborsky, Jiri. "Enantioselectivity of haloalkane dehalogenases and its modulation by surface loop engineering". supporting information; experimental part. p. 6111 - 6115. Retrieved 2010/11/05.