3-(Chloromethyl)heptane

Base Information

• Chemical Name: 3-(Chloromethyl)heptane
• CAS No.: 123-04-6
• Deprecated CAS: 128399-83-7
• Molecular Formula: C8H17Cl
• Molecular Weight: 148.676
• Hs Code.: 29049095
• European Community (EC) Number: 204-594-4
• NSC Number: 8883
• UNII: 1T84ZY4DN7
• DSSTox Substance ID: DTXSID40861758
• Nikkaji Number: J44.178C
• Wikidata: Q27894053
• Mol file: 123-04-6.mol

Synonyms:3-(CHLOROMETHYL)HEPTANE;123-04-6;2-Ethylhexyl chloride;Heptane, 3-(chloromethyl)-;1-Chloro-2-ethylhexane;3-Chloromethylheptane;NSC 8883;EINECS 204-594-4;BRN 1697456;Hexane, 1-chloro-2-ethyl-;AI3-28590;1T84ZY4DN7;3-(CHLOROMETHYL)-HEPTANE;NSC-8883;EC 204-594-4;4-01-00-00430 (Beilstein Handbook Reference);1230-40-6;Hexane, 1-chloro-2-ethyl-,;NSC8883;2-Ethylhexylchlorid;2-ethylhexylchloride;3-chloromethyl-heptane;3-Chloromethyl heptane;3-(chlormethyl)heptane;UNII-1T84ZY4DN7;SCHEMBL606320;WLVCBAMXYMWGLJ-UHFFFAOYSA-;AMY9424;DTXSID40861758;HEPTANE, 3-CHLOROMETHYL-;MFCD00018940;AKOS009156556;CS-W016329;BS-42104;LS-74301;FT-0612281;D89423;EN300-673941;Q27894053

Chemical Property of 3-(Chloromethyl)heptane

Chemical Property:

• Appearance/Colour: Liquid
• Vapor Pressure: 1.69mmHg at 25°C
• Melting Point: -70 °C
• Refractive Index: 1.432-1.436
• Boiling Point: 173.426 °C at 760 mmHg
• Flash Point: 52.474 °C
• PSA: 0.00000
• Density: 0.863 g/cm³
• LogP: 3.44160
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 0.0503 g/L (20 ºC)
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 148.1018782
• Heavy Atom Count: 9
• Complexity: 52.5

Purity/Quality:

99.0% ^*data from raw suppliers

3-(Chloromethyl)heptane >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-R36/37/38
• Safety Statements: 37/39-26-S37/39-S26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(CC)CCl
• Uses: Barchlor(R) 8I is used as chemical intermediate.

Technology Process of 3-(Chloromethyl)heptane

There total 10 articles about 3-(Chloromethyl)heptane 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: 99.3%

2-Ethylhexyl alcohol (104-76-7) → 3-(chloromethyl)heptane (123-04-6)

Guidance literature:

With hydrogenchloride; N-n-butylalkylpyridinium chlorides; mixture of; at 135 ℃; for 22h; Product distribution / selectivity;

Reference yield: 86.0%

2-Ethylhexyl chloroformate (24468-13-1) → 3-(chloromethyl)heptane (123-04-6)

Guidance literature:

With N,N-dimethyl-formamide; In chloroform; at 72 ℃;

DOI:10.1021/jo00163a047

Reference yield: 81.0%

2-Ethylhexyl alcohol (104-76-7) + benzoyl chloride (98-88-4) → 3-(chloromethyl)heptane (123-04-6) + Velate 368 (5444-75-7)

Guidance literature:

With 2,3-diethyl-2-cyclopropen-1-one; In tert-butyl methyl ether; at 60 ℃; for 24h; Temperature; Catalytic behavior;

DOI:10.1021/acs.orglett.8b01023

upstream raw materials:

2-Ethylhexyl alcohol

2-Ethylhexyl chloroformate

tris(2-ethylhexyl) phosphite

2-Chloro-N,N-diethylacetamide

Downstream raw materials:

ethydiphenylphosphine oxide

Sn{CH₂CH(C₂H₅)C₄H₉}4

1-bromo-4-(2'-ethylhexyl)benzene

4-(2-ethylhexyl)benzenamine

Refernces

• 1、 Annapureddy, Rajasekar Reddy,Harenberg, Johannes H.,Hoefer, Carla A.,Knochel, Paul,Weidmann, Niels,Wiegand, Alexander J.. "(2-Ethylhexyl)sodium: A Hexane-Soluble Reagent for Br/Na-Exchanges and Directed Metalations in Continuous Flow". supporting information. p. 14296 - 14301. Retrieved 2021/05/07.
• 2、 Stach, Tanja,Dr?ger, Julia,Huy, Peter H.. "Nucleophilic Substitutions of Alcohols in High Levels of Catalytic Efficiency". supporting information. p. 2980 - 2983. Retrieved 2018/05/28.