BDMAEE

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
• 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: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]