2-Chloroethyl p-toluenesulfonate 2-Chloroethyl p-toluenesulfonate

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:80-41-1

MDL number:MFCD00000970

EINECS number:201-277-2

RTECS number:XT6475000

BRN number:None

PubChem number:24846792

Physical property data

1. Physical property data

1. Characteristics: colorless liquid

2. Density (g/mL,25/4℃)：1.294（20/4℃),

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC): Unsure

5. Boiling point (ºC,Normal pressure):210℃（ 2.8kPa)

6. Boiling point (ºC,5.2kPa):153℃（ 40Pa),

7. Refractive index:1.5290

8. Flash point (ºC): Unsure

9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

LD50: 498mg/kg;

2, Neurotoxicity

Rabbit eye test: 500mg/24H;

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 56.02

2. Molar volume (m³/mol）：181.7

3. isotonic specific volume (90.2K):460.9

4. Surface Tension (dyne/cm):41.3

5. Polarizability（10^-24cm³):22.21

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 51.8

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 250

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

IGN: left; tab-stops: list 36.0pt; mso-list: l0 level2 lfo1; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>5. Polarizability(10^-24cm³):22.21

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: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 51.8

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 250

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet