Carbonochloridic acid, octyl ester

Base Information

• Chemical Name: Carbonochloridic acid, octyl ester
• CAS No.: 7452-59-7
• Molecular Formula: C9H17 Cl O2
• Molecular Weight: 192.686
• Hs Code.: 2915900090
• European Community (EC) Number: 231-224-9
• UNII: 6TN2WP97MB
• DSSTox Substance ID: DTXSID9064710
• Nikkaji Number: J149.307H
• Wikidata: Q81991764
• Mol file: 7452-59-7.mol

Synonyms:7452-59-7;n-Octyl chloroformate;Octyl chloroformate;Carbonochloridic acid, octyl ester;Chloroformic Acid n-Octyl Ester;octyl carbonochloridate;Chloroformic Acid Octyl Ester;EINECS 231-224-9;n-octylchloroformate;1-Octyl chloroformate;octyl chlorocarboxylate;starbld0016564;Octyl chloridocarbonate #;Octyl chloroformate, 97%;6TN2WP97MB;SCHEMBL184446;DTXSID9064710;Carbonochloridic acid octyl ester;VFXVAXFIFHSGNR-UHFFFAOYSA-;AMY4096;CHLOROFORMICACIDN-OCTYLESTER;MFCD00000652;FT-0636491;D89288

Chemical Property of Carbonochloridic acid, octyl ester

Chemical Property:

• Vapor Pressure: 0.187mmHg at 25°C
• Refractive Index: 1.43-1.432
• Boiling Point: 90-91 °C (11 mmHg)
• Flash Point: 75 °C
• PSA: 26.30000
• Density: 0.984
• LogP: 3.72230
• Storage Temp.: 0-6°C
• Solubility.: Chloroform
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 192.0917075
• Heavy Atom Count: 12
• Complexity: 115

Purity/Quality:

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

n-Octyl Chloroformate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 34-23-23/24/25
• Safety Statements: 45-36/37/39-26-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)Cl
• Uses: n-Octyl Chloroformate is a chemical reagent used in the synthesis of surfactants derived from N-alkoxycarbonyl amino acids. Also used n the preparation of piperazinyl-glutamate-pyridines used as orally bioavailable P2Y12 antagonists in platelet aggregation.

Technology Process of Carbonochloridic acid, octyl ester

There total 5 articles about Carbonochloridic acid, octyl ester 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: 96.0%

octanol (111-87-5) + bis(trichloromethyl) carbonate (32315-10-9) → octyl chloroformate (7452-59-7)

Guidance literature:

bis(trichloromethyl) carbonate; With sodium carbonate; triethylamine; In toluene; at 0 ℃; for 0.5h;

octanol; In toluene; at 0 ℃; for 8.5h; Product distribution / selectivity;

Reference yield:

tetrachloromethane (56-23-5) + n-octyl [(9-fluorenylidenamino)oxycarbonyl]formate (332359-87-2) → 9-fluorenone (486-25-9,952573-42-1) + n-chlorooctane (111-85-3) + octyl chloroformate (7452-59-7) + fluorenone imine (4440-33-9)

Guidance literature:

at 20 ℃; Product distribution; Photolysis;

DOI:10.1002/1099-0690(200102)2001:3<545::aid-ejoc545>3.0.co;2-j

Reference yield:

phosgene (75-44-5) + octanol (111-87-5) → octyl chloroformate (7452-59-7)

Guidance literature:

With quinoline; toluene;

upstream raw materials:

phosgene

octanol

bis(trichloromethyl) carbonate

tetrachloromethane

Downstream raw materials:

octanol

ethyl octyl ether

carbon dioxide

ethyl octyl carbonate

Refernces

• 1、 Zheng, Yong-Yong,Shen, Cheng-Wu,Zhu, Mei-Yu,Zhou, Yi-Meng,Li, Jian-Qi. "Identification, synthesis, and strategy for the reduction of potential impurities observed in dabigatran etexilate mesylate processes". . p. 744 - 750. Retrieved 2014/07/08.
• 2、 Shi, Haibo,Hu, Weixiao,Sun, Yaquan. "Preparation of chloroformates using bis(trichloromethyl)carbonate". . p. 708 - 709. Retrieved 2007/10/03.