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:95-06-7

MDL number:MFCD00048530

EINECS number:202-388-9

RTECS number:EZ5075000

BRN number:1772271

PubChem number:24869212

Physical property data

None

Toxicological data

1. Acute toxicity: rat oral LD50: 850mg/kg; rabbit skin contact LD50: 2200mg/kg;

2. Chronic toxicity/carcinogenicity

Large Rat oral TDLo: 6825mg/kg/78W-C; mouse oral TDLo: 59mg/kg/78W-C; rat oral TD: 11mg/kg/78W-I; mouse oral TD: 120mg/kg /78W-I;

1. Mutagenicity

Mutation of Salmonella typhimurium: 10μL/plate;

Mutation of Salmonella typhimurium: 10μg/plate ;

Microbial mutation: 1100μg/plate;

Aspergillus nidulans mutation: 20μL/plate;

DNA inhibition of human lymphocytes: 500mg/L;

DNA inhibition of rat cells: 1mg/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 62.53

2. Molar volume (cm³/mol): 193.0

3. Isotonic specific volume (90.2K ): 496.9

4. Surface tension (dyne/cm): 43.8

5. Polarizability (10-24cm3): 24.79

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 3.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 166

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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