BDMAEE

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
• 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: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]