4-Chlorothioanisole 4-Chlorothioanisole
Structural formula
| Business number | 03G5 |
|---|---|
| Molecular formula | C7H7ClS |
| Molecular weight | 158.65 |
| label |
4-Chlorophenyl methyl sulfide, ClC6H4SCH3, aromatic compounds |
Numbering system
CAS number:123-09-1
MDL number:MFCD00013643
EINECS number:204-600-5
RTECS number:WQ3840000
BRN number:None
PubChem number:24878958
Physical property data
1. Boiling point: 168-169℃
2. Melting point: 167-169℃
Toxicological data
1, skin/Eye irritation: rabbit eyesStandard Dreze eye dye test：100mg May cause slight irritation to eyes.
2, acute toxicity: rat oral LD50: 400mg/kg
Rat skinLDL0：5630mg/kg
Mouse oralLD5O：672mg/kg
3, other multiple dose toxicity: rat oral TDLO: 1050mg/kg/28D-C
Rat oral TDLO: 3413mg/kg/91D-C
Mouse oral TDLO: 27300mg/kg/91D-C
Mouse oral TDLO: 15120mg/kg/28D-C
Monkey oral administration TDLO: 280mg/kg/14D-C
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1, Molar refractive index:44.21
2, Molar volume (m3/mol):131.4
3, isotonic ratio (90.2K): 333.1
4, Surface Tension (dyne/cm): 41.2
5、 Polarizability (10-24cm3):17.52
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 25.3
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 77
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. Uncertain chemical bond stereocenter: Arial; mso-font-kerning: 0pt; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial”>Molar volume (m3/mol): 131.4
3, isotonic ratio (90.2K): 333.1
4, Surface Tension (dyne/cm): 41.2
5、 Polarizability (10-24cm3):17.52
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 25.3
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 77
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
1. Properties: This product is colorless liquid.
Storage method
None yet
Synthesis method
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Purpose
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��Quantity: 0
15. Number of covalent bond units: 1
Properties and stability
1. Properties: This product is colorless liquid.
Storage method
None yet
Synthesis method
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Purpose
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