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3-(Chloromethyl)heptane

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Name

3-(Chloromethyl)heptane

EINECS 204-594-4
CAS No. 123-04-6 Density 0.863 g/cm3
PSA 0.00000 LogP 3.44160
Solubility 0.0503 g/L (20 ºC) Melting Point -70 °C
Formula C8H17Cl Boiling Point 173.426 °C at 760 mmHg
Molecular Weight 148.676 Flash Point 52.474 °C
Transport Information N/A Appearance Liquid
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 123-04-6 (3-(Chloromethyl)heptane) Hazard Symbols IrritantXi
Synonyms

1-Chloro-2-ethylhexane;2-Ethylhexyl chloride;3-(Chloromethyl)heptane;NSC 8883;

Article Data 17

3-(Chloromethyl)heptane Synthetic route

104-76-7

2-Ethylhexyl alcohol

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%
24468-13-1

2-Ethylhexyl chloroformate

123-04-6

3-(chloromethyl)heptane

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

2-Ethylhexyl alcohol

98-88-4

benzoyl chloride

A

123-04-6

3-(chloromethyl)heptane

B

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.
104-76-7

2-Ethylhexyl alcohol

100-07-2

4-methoxy-benzoyl chloride

A

123-04-6

3-(chloromethyl)heptane

B

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
104-76-7

2-Ethylhexyl alcohol

68-12-2, 33513-42-7

N,N-dimethyl-formamide

A

123-04-6

3-(chloromethyl)heptane

B

5460-45-7

(2-ethylhex-1-yl) formiate

Conditions
ConditionsYield
With benzoyl chloride at 100℃; for 2.25h;A 65%
B n/a
301-13-3

tris(2-ethylhexyl) phosphite

2315-36-8

2-Chloro-N,N-diethylacetamide

A

123-04-6

3-(chloromethyl)heptane

B

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

123-04-6

3-(chloromethyl)heptane

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%
123-04-6

3-(chloromethyl)heptane

25430-97-1

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

96582-33-1

Sn{CH2CH(C2H5)C4H9}4

Conditions
ConditionsYield
With Na93.6%
With sodium93.6%
123-04-6

3-(chloromethyl)heptane

13067-81-7

(2-ethylhexyl)lithium

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

3-(chloromethyl)heptane

5188-07-8

sodium thiomethoxide

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 Chemical Properties

IUPAC Name: 3-(chloromethyl)heptane
The MF of 2-ETHYLHEXYL-1-CHLORIDE(123-04-6): C8H17Cl
The MW of 2-ETHYLHEXYL-1-CHLORIDE(123-04-6): 148.67
EINECS: 204-594-4
mp: -70 °C 
bp: 166-168 °C 
Fp: 60 °C
density: 0.882 
refractive index: 1.432-1.436 
Appearance: Clear, colorless liquid.
Water Solubility: 0.0503 g/L (20 °C)
Synonyms: 3-(chloromethyl)-heptan;3-chloromethyl-heptan;Chloro-iso-octane;Heptane, 3-(chloromethyl)-;hexane,1-chloro-2-ethyl-;TIMTEC-BB SBB005809;2-ETHYLHEXYL CHLORIDE;1-CHLORO-2-ETHYLHEXANE
The Structure of 2-ETHYLHEXYL-1-CHLORIDE(123-04-6):

3-(Chloromethyl)heptane Uses

2-ETHYLHEXYL-1-CHLORIDE(123-04-6) is used as chemical intermediate.

3-(Chloromethyl)heptane Toxicity Data With Reference

1.   

skn-rbt 500 mg MLD

   34ZIAG    Toxicology of Drugs and Chemicals ,Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,745.
2.   

skn-rbt 100 mg/24H MOD

   85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,102.
3.   

eye-rbt 100 mg/24H MLD

   85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,102.
4.   

orl-rat LD50:7340 mg/kg

   AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
5.   

ihl-rat LCLo:2000 ppm/4H

   AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119.
6.   

skn-rbt LD50:15,800 mg/kg

   34ZIAG    Toxicology of Drugs and Chemicals ,Deichmann, W.B.,New York, NY.: Academic Press, Inc.,1969,745.

3-(Chloromethyl)heptane Consensus Reports

Reported in EPA TSCA Inventory.

3-(Chloromethyl)heptane Safety Profile

Mildly toxic by ingestion, inhalation, and skin contact. A skin and eye irritant. Flammable liquid when exposed to heat or flame; can react vigorously with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits highly toxic fumes of phosgene and Cl. See also CHLORINATED HYDROCARBONS, ALIPHATIC.
Hazard Codes: Xi
Risk Statements: 36/37/38
36/37/38:  Irritating to eyes, respiratory system and skin
Safety Statements: 37/39-26
37/39:  Wear suitable gloves and eye/face protection
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RTECS: MI8760000

3-(Chloromethyl)heptane Specification

1. First Aid Measures
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Remove contaminated clothing and shoes.
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
2. Handling and Storage
Storage:
Keep away from heat, sparks, and flame.
Handling:
Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Avoid contact with heat, sparks and flame. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
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