2-Chloroethyl p-toluenesulfonate 2-Chloroethyl p-toluenesulfonate
Structural formula
| Business number | 01R1 |
|---|---|
| Molecular formula | C9H11ClO3S |
| Molecular weight | 234.7 |
| label |
None |
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
