Structural formula
Business number | 02X2 |
---|---|
Molecular formula | C7H8S |
Molecular weight | 124.20 |
label |
3-Methylthiophenol, m-methylthiophenol, 3-Mercaptotoluene, (m)Cresylthiophenol, m-thocresol, 3-Mercapto-Toluen, 3-Methyl-Benzenethio, M-Mercaptotoluene, M-Methylbenzenethiol, M-Methylthiophenol, Usaf Ek-2680, Usafek-2680, M-Tolyl Mercaptan |
Numbering system
CAS number:108-40-7
MDL number:MFCD00004843
EINECS number:203-578-4
RTECS number:XT8700000
BRN number:1851959
PubChem number:24900086
Physical property data
1. Properties: colorless to light yellow liquid with unpleasant odor. [1]
2. Melting point (℃): <-20[2]
3. Boiling point (℃) : 196[3]
4. Relative density (water = 1): 1.044[4]
5. Alcohol/water partition coefficient: 3.23[5]
6. Flash point (℃): 72.8[6]
7. Solubility: Insoluble in water, soluble in ethanol and ether. [7]
Toxicological data
1. Acute toxicity[8] LD50: 50mg/kg (mouse abdominal cavity)
2. Irritation No information yet
Ecological data
1. Ecotoxicity No information yet
2. Biodegradability No information
3. Non-biodegradability[9] In the air, when the hydroxyl radical concentration is 5.00×105pcs/cm3, the degradation half-life is 13h (theoretical).
4. Bioconcentration[10] BCF: 62 (theory)
Molecular structure data
1. Molar refractive index: 39.25
2. Molar volume (cm3/mol): 118.3
3. Isotonic specific volume (90.2K ): 293.4
4. Surface tension (dyne/cm): 37.8
5. Polarizability (10-24cm3): 15.56
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 9
6. Topological molecule polar surface area 1
7. Number of heavy atoms: 8
8. SurfaceCharge: 0
9. Complexity: 70.8
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined number of chemical bond stereocenters: 0
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Stability[11] Stable
2. Incompatible substances [12] Strong oxidizing agent, strong alkali
3. Polymerization hazard[13] No polymerization
4. Decomposition products[14] Hydrogen sulfide
Storage method
Storage Precautions[15] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
None
Purpose
1. Mainly used as pesticide intermediates to produce the pesticides fenitrothion, fenthion, permethrin, and permethrin. It is also an intermediate for color films, resins, plasticizers and spices.
2. Used in the pharmaceutical industry. [16]