Structural formula
| Business number | 03D6 |
|---|---|
| Molecular formula | C7H6ClNO4S |
| Molecular weight | 235.64 |
| label |
4-nitrotoluen-2-sulfochlorid, 4-nitrotoluen-2-sulfonylchlorid, 5-nitro-o-toluenesulfonylchlorid, 2-Methyl-5-nitrobenzenesulfonyl chloride, Heterocyclic compounds |
Numbering system
CAS number:121-02-8
MDL number:MFCD00051695
EINECS number:204-444-8
RTECS number:XT8000000
BRN number:2697079
PubChem ID:None
Physical property data
1. Melting point (℃):43-45
Toxicological data
1, acute toxicity: Rat Oral LD50：7470mg/kg
Ecological data
None
Molecular structure data
5. Molecular property data: 1. Molar refractive index:51.05 2. Molar Volume（m3/mol)：154.2 3. Isotonic specific volume（90.2K）：417.5 4. Surface tension（dyne/cm）：53.7 5. Dielectric constant: 6. Dipole moment（10-24cm3） ： 7. Polarizability:20.24
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 88.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 318
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
Storage method
None
Synthesis method
None
Purpose
None
left; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto” align=left>5. Dielectric constant:
6. Dipole moment（10-24cm3） ：
7. Polarizability:20.24
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 88.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 318
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
Storage method
None
Synthesis method
None
Purpose
None
