3-(Chloromethyl)heptane 3-(Chloromethyl)heptane

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:123-04-6

MDL number:MFCD00018940

EINECS number:204-594-4

RTECS number:MI8760000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Boiling point (ºC): 174

3. Freezing point (ºC): -135

4. Relative density (g/mL, 20/20ºC ): 0.8833

5. Refractive index (20ºC): 1.4324

6. Refractive index (55ºC): 1.33

7. Refractive index (89ºC): 6.67

8. Viscosity (mPa·s, 20ºC): 1.0

9. Flash point (ºC, opening): 60

10. Vapor pressure ( kPa, 20ºC): 0.16

11. Relative density (20℃, 4℃): 0.8767

12. Refractive index at room temperature (n²⁰): 1.4319

13. Solubility: It is an excellent solvent for grease and wax. The solubility in water at 20°C is 0.1%; the solubility of water in 1-chloro-2-ethylhexane is 0.1%.

Toxicological data

1. Skin/eye irritation: Rabbit skin standard Drez eye dye test: 500mg has a slight irritating effect on the skin.

Rabbit skin standard Drez eye dye test: 100mg/24H has a moderate irritating effect on the skin.

Standard Drez eye dye test on rabbit eyes: 100mg/24H has a slight irritating effect on the eyes.

2. Acute toxicity: Rat oral LD50: 7340mg/kg

Rat inhalation LCLO: 2000ppm/4H

Rabbit skin LD5O: 15800uL/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 43.91

2. Molar volume (cm³/mol): 172.3

3. Isotonic specific volume (90.2K ): 386.2

4. ��� Surface tension (dyne/cm): 25.2

5. Polarizability (10^-24cm³): 17.41

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 52.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Colorless liquid. Because of its higher boiling point, it can be used as an extraction agent for high melting point solid fats and waxes.

Storage method

None yet

Synthesis method

None yet

Purpose

It can be used as extraction agent for high melting point solid fats and waxes, alkylating agent and raw material for surfactant manufacturing.