4-Chlorothioanisole 4-Chlorothioanisole

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:123-09-1

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

None yet

��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

None yet

Purpose

None yet