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123-04-6

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123-04-6 Usage

Description

3-(Chloromethyl)heptane, also known as Barchlor(R) 8I, is a colorless liquid chemical intermediate with combustible properties. It is insoluble in water and is widely used in various industries due to its unique chemical structure and reactivity.

Uses

Used in Chemical Synthesis:
3-(Chloromethyl)heptane is used as a chemical intermediate for the synthesis of various organic compounds. Its chloromethyl group allows for easy functionalization and subsequent reactions, making it a versatile building block in the chemical industry.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 3-(Chloromethyl)heptane is used as a key intermediate in the production of various drugs. Its ability to form covalent bonds with other molecules makes it a valuable component in the development of new pharmaceuticals.
Used in Agrochemical Industry:
3-(Chloromethyl)heptane is also utilized in the agrochemical industry for the synthesis of pesticides and other agrochemical products. Its reactivity and stability contribute to the development of effective and safe products for agricultural use.
Used in Polymer Industry:
In the polymer industry, 3-(Chloromethyl)heptane serves as a monomer or a building block for the synthesis of various polymers. Its chloromethyl group can be polymerized to form polymers with specific properties, such as increased reactivity or improved solubility.
Used in Dye and Pigment Industry:
3-(Chloromethyl)heptane is used as an intermediate in the production of dyes and pigments. Its ability to form covalent bonds with other molecules allows for the creation of a wide range of colors and properties in dyes and pigments.

Hazard

Moderate fire risk.

Flammability and Explosibility

Flammable

Check Digit Verification of cas no

The CAS Registry Mumber 123-04-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 1,2 and 3 respectively; the second part has 2 digits, 0 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 123-04:
(5*1)+(4*2)+(3*3)+(2*0)+(1*4)=26
26 % 10 = 6
So 123-04-6 is a valid CAS Registry Number.
InChI:InChI=1/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3

123-04-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-(Chloromethyl)heptane

1.2 Other means of identification

Product number -
Other names 3-chloromethyl-heptan

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:123-04-6 SDS

123-04-6Synthetic route

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

Conditions
ConditionsYield
With hydrogenchloride; N-n-butylalkylpyridinium chlorides; mixture of at 135℃; for 22h; Product distribution / selectivity;99.3%
With chloro-trimethyl-silane; dimethyl sulfoxide for 0.166667h;92%
With pyridine; thionyl chloride at 0 - 55℃;89%
2-Ethylhexyl chloroformate
24468-13-1

2-Ethylhexyl chloroformate

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

Conditions
ConditionsYield
With N,N-dimethyl-formamide In chloroform at 72℃;86%
pyrographite
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

benzoyl chloride
98-88-4

benzoyl chloride

A

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

B

Velate 368
5444-75-7

Velate 368

Conditions
ConditionsYield
With 2,3-diethyl-2-cyclopropen-1-one In tert-butyl methyl ether at 60℃; for 24h; Catalytic behavior; Temperature;A 81%
B n/a
With 1-pyrrolidinecarboxaldehyde In 1,4-dioxane at 80℃; for 12h; Sealed tube; Green chemistry;A 52 %Spectr.
B 40 %Spectr.
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

4-methoxy-benzoyl chloride
100-07-2

4-methoxy-benzoyl chloride

A

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

B

2-ethyl-1-hexyl 4-methoxybenzoate

2-ethyl-1-hexyl 4-methoxybenzoate

Conditions
ConditionsYield
With 2,3-diethyl-2-cyclopropen-1-one In tert-butyl methyl ether at 40℃; for 20h; chemoselective reaction;A 78%
B n/a
2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

A

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

B

(2-ethylhex-1-yl) formiate
5460-45-7

(2-ethylhex-1-yl) formiate

Conditions
ConditionsYield
With benzoyl chloride at 100℃; for 2.25h;A 65%
B n/a
tris(2-ethylhexyl) phosphite
301-13-3

tris(2-ethylhexyl) phosphite

2-Chloro-N,N-diethylacetamide
2315-36-8

2-Chloro-N,N-diethylacetamide

A

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

B

bis(2-ethyl-1-hexyl) (N,N-diethylcarbamoylmethyl)phosphonate
66258-31-9

bis(2-ethyl-1-hexyl) (N,N-diethylcarbamoylmethyl)phosphonate

Conditions
ConditionsYield
at 165 - 170℃; under 160 - 200 Torr;A n/a
B 62.1%
2,4-bis(biphenyl-4-yl)-6-((2,4-dihydroxy)phenyl)-1,3,5-triazine

2,4-bis(biphenyl-4-yl)-6-((2,4-dihydroxy)phenyl)-1,3,5-triazine

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

2-(2-hydroxy-4-(2-ethylhexyl)oxy)phenyl-4,6-bis(4-phenyl)phenyl-1,3,5-triazine
204583-39-1

2-(2-hydroxy-4-(2-ethylhexyl)oxy)phenyl-4,6-bis(4-phenyl)phenyl-1,3,5-triazine

Conditions
ConditionsYield
With tetrabutylammomium bromide; sodium hydroxide In n-heptane; water at 70 - 90℃; for 5h; Temperature;95.08%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

bis-(2-ethyl-hexyl)-tin (2+); dichloride
25430-97-1

bis-(2-ethyl-hexyl)-tin (2+); dichloride

Sn{CH2CH(C2H5)C4H9}4
96582-33-1

Sn{CH2CH(C2H5)C4H9}4

Conditions
ConditionsYield
With Na93.6%
With sodium93.6%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

(2-ethylhexyl)lithium
13067-81-7

(2-ethylhexyl)lithium

Conditions
ConditionsYield
With lithium In n-heptane at 20℃;90%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

sodium thiomethoxide
5188-07-8

sodium thiomethoxide

methyl 2-ethylhexyl sulfone
1225278-92-1

methyl 2-ethylhexyl sulfone

Conditions
ConditionsYield
Stage #1: 3-(chloromethyl)heptane; sodium thiomethoxide In water at 60℃; for 2h; Inert atmosphere;
Stage #2: With dihydrogen peroxide In dichloromethane at 60℃; for 2h;
90%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

(4-aminophenyl)boronic acid
89415-43-0

(4-aminophenyl)boronic acid

4-(2-ethylhexyl)benzenamine
119630-26-1

4-(2-ethylhexyl)benzenamine

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; DavePhos In 1,4-dioxane for 4h; Reflux;88.6%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

4-Bromophenylboronic acid
5467-74-3

4-Bromophenylboronic acid

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

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

Conditions
ConditionsYield
With potassium phosphate; palladium diacetate; DavePhos In 1,4-dioxane for 4h; Reflux;77.6%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
201733-56-4

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(2-ethylhexyl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(2-ethylhexyl)-5,5-dimethyl-1,3,2-dioxaborinane

Conditions
ConditionsYield
With chlorotris(triphenylphosphine)cobalt(I); sodium ethanolate; 1,3-dicyclohexylimidazol-2-ylidene In tert-butyl methyl ether at 50℃; for 24h; Inert atmosphere;70%
With iron(II) bis(trimethylsilyl)amide; sodium ethanolate In hexane; tert-butyl methyl ether at 80℃; for 22h; Inert atmosphere; Sealed tube;70%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

carbon dioxide
124-38-9

carbon dioxide

Conditions
ConditionsYield
With nickel(II) bromide dimethoxyethane; manganese; 2,9-dibutyl-4,7-dimethyl-1,10-phenanthroline; tetrabutylammomium bromide In N,N-dimethyl-formamide at 60℃; under 760.051 Torr; Schlenk technique;49%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

Trimethylenediamine
109-76-2

Trimethylenediamine

N-(2-ethyl-hexyl)-propanediyldiamine
13281-06-6

N-(2-ethyl-hexyl)-propanediyldiamine

Conditions
ConditionsYield
In ethanol for 24h; Heating;48%
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

N,N-dimethylaminododecane
112-18-5

N,N-dimethylaminododecane

(2-ethyl-hexyl)-dodecyl-dimethyl-ammonium; chloride

(2-ethyl-hexyl)-dodecyl-dimethyl-ammonium; chloride

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

2-ethylhexane-1-thiol
7341-17-5

2-ethylhexane-1-thiol

Conditions
ConditionsYield
With sodium hydrogensulfide; hydrogen sulfide; ethylene glycol
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

bis(2-ethylhexyl)sulfide
16679-04-2

bis(2-ethylhexyl)sulfide

Conditions
ConditionsYield
With sodium sulfide; ethylene glycol at 135℃;
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

4-chloro-phenol
106-48-9

4-chloro-phenol

A

2-ethyl-1-hexene
1632-16-2

2-ethyl-1-hexene

B

2-(1-ethyl-1-methyl-pentyl)-4-chloro-phenol

2-(1-ethyl-1-methyl-pentyl)-4-chloro-phenol

Conditions
ConditionsYield
at 160 - 170℃;
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

2-hydroxyethanethiol
60-24-2

2-hydroxyethanethiol

2-(2-ethyl-hexylsulfanyl)-ethanol
99867-99-9

2-(2-ethyl-hexylsulfanyl)-ethanol

Conditions
ConditionsYield
With sodium hydroxide
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

3-(iodomethyl)heptane
1653-16-3

3-(iodomethyl)heptane

Conditions
ConditionsYield
With perhydrodibenzo-18-crown-6; potassium iodide In water Yield given;
diethyl ether
60-29-7

diethyl ether

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

chloro-diphenylphosphine
1079-66-9

chloro-diphenylphosphine

A

diphenyl-3-(3-methylheptyl)phosphine oxide

diphenyl-3-(3-methylheptyl)phosphine oxide

B

ethydiphenylphosphine oxide
1733-57-9

ethydiphenylphosphine oxide

Conditions
ConditionsYield
With hydrogenchloride; aluminium trichloride In benzene for 4h; Mechanism; Product distribution; Heating; followed by hydrolysis with H2O at 0 deg C; other alkyl halides investigated;
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

chloro-diphenylphosphine
1079-66-9

chloro-diphenylphosphine

A

diphenyl-3-(3-methylheptyl)phosphine oxide

diphenyl-3-(3-methylheptyl)phosphine oxide

B

ethydiphenylphosphine oxide
1733-57-9

ethydiphenylphosphine oxide

Conditions
ConditionsYield
With hydrogenchloride; aluminium trichloride; water 1.) diethyl ether, benzene, reflux, 4h, 2.) 0 deg C; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;
3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

lithium hydride

lithium hydride

3-methylheptane
589-81-1

3-methylheptane

Conditions
ConditionsYield
With tetrahydrofuran; lithium aluminium tetrahydride
N-(3-hydroxy-2-methylprop-1-yl)-2,6-dimethylmorpholine

N-(3-hydroxy-2-methylprop-1-yl)-2,6-dimethylmorpholine

3-(chloromethyl)heptane
123-04-6

3-(chloromethyl)heptane

N-[3-(2-ethylhexyloxy)-2-methylprop-1-yl]-2,6-dimethylmorpholine

N-[3-(2-ethylhexyloxy)-2-methylprop-1-yl]-2,6-dimethylmorpholine

Conditions
ConditionsYield
With sodium hydroxide; tetrabutyl-ammonium chloride In water

123-04-6Relevant articles and documents

-

Weizmann et al.

, p. 587,589 (1937)

-

A General Catalytic Method for Highly Cost- and Atom-Efficient Nucleophilic Substitutions

Huy, Peter H.,Filbrich, Isabel

supporting information, p. 7410 - 7416 (2018/04/30)

A general formamide-catalyzed protocol for the efficient transformation of alcohols into alkyl chlorides, which is promoted by substoichiometric amounts (down to 34 mol %) of inexpensive trichlorotriazine (TCT), is introduced. This is the first example of a TCT-mediated dihydroxychlorination of an OH-containing substrate (e.g., alcohols and carboxylic acids) in which all three chlorine atoms of TCT are transferred to the starting material. The consequently enhanced atom economy facilitates a significantly improved waste balance (E-factors down to 4), cost efficiency, and scalability (>50 g). Furthermore, the current procedure is distinguished by high levels of functional-group compatibility and stereoselectivity, as only weakly acidic cyanuric acid is released as exclusive byproduct. Finally, a one-pot protocol for the preparation of amines, azides, ethers, and sulfides enabled the synthesis of the drug rivastigmine with twofold SN2 inversion, which demonstrates the high practical value of the presented method.

Ni-Catalyzed Carboxylation of Unactivated Alkyl Chlorides with CO2

B?rjesson, Marino,Moragas, Toni,Martin, Ruben

supporting information, p. 7504 - 7507 (2016/07/06)

A catalytic carboxylation of unactivated primary, secondary, and tertiary alkyl chlorides with CO2 at atmospheric pressure is described. This protocol represents the first intermolecular cross-electrophile coupling of unactivated alkyl chlorides, thus leading to new knowledge in the cross-coupling arena.

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