Structural formula
| Business number | 02TH |
|---|---|
| Molecular formula | C7H8S |
| Molecular weight | 124.20 |
| label |
4-Toluenethiophenol, 4-Mercaptotoluene, p-Thiocresol, 4-Methylthiophenol, 1-Mercapto-4-methylbenzene, 4-Mercapto-toluen, 4-Methyl-benzenethio, 4-Methylphenyl mercaptan, 4-Methylphenylmercaptan, Benzenethiol,4-methyl-, p-Mercaptotoluene, p-Methylbenzenethiol |
Numbering system
CAS number:106-45-6
MDL number:MFCD00004851
EINECS number:203-399-1
RTECS number:XT8925000
BRN number:605761
PubChem ID:None
Physical property data
1. Properties: colorless crystal powder with unpleasant odor. [1]
2. Melting point (℃): 42~44[2]
3. Boiling point (℃) : 195[3]
4. Relative vapor density (air=1): 6.2[4]
5. Saturated vapor pressure (kPa): 1.33 (71℃)[5]
6. Octanol/water partition coefficient: 3.230[6]
7. Flash point (℃): 68.33[7]
8. Solubility: insoluble in water, soluble in ethanol, soluble in ether. [8]
Toxicological data
1. Acute toxicity[9] LD50: 2500mg/kg (rat oral)
2. Irritation No information yet
Ecological data
1. Ecotoxicity No data yet
2. Biodegradability[10] In the air, when When the hydroxyl radical concentration is 5.00×105 units/cm3, the degradation half-life is 27h (theoretical).
3. Bioconcentration[11] BCF: 62 (theoretical)
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. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 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: 2
6. Topological molecule polar surface area 1
7. Number of heavy atoms: 8
8. Surface charge: 0
9.Complexity: 62.8
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain atomic configuration Number of centers: 0
13. Determined number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Covalent Number of key units: 1
Properties and stability
1. Stability[12] Stable
2. Incompatible substances[13] Strong alkali, strong oxidizing agent
3. Polymerization hazard[14] No polymerization
4 .Decomposition products[15] Hydrogen sulfide
Storage method
Storage Precautions[16] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
None yet
Purpose
1. Used in medicine. [17]
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