Structural formula

Business number	02BB
Molecular formula	C5H7N
Molecular weight	81.12
label	1-methylpyrrole, 1-Methylpyrrol

• 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:96-54-8

MDL number:MFCD00005345

EINECS number:202-513-7

RTECS number:UX9640000

BRN number:104181

PubChem number:24902047

Physical property data

1. Properties: liquid.

2. Density (g/mL, 20℃): 0.914

3. Relative vapor density (g/mL, air=1): 2.8

4. Melting point (oC): ?57

5. Boiling point (oC, normal pressure): 112-113

6. Boiling point (oC, kPa): Undetermined

7. Refractive index: 1.489

8. Flash point (oC): 15

9. Specific rotation (o): Undetermined

10. Autoignition point or ignition temperature (oC): Undetermined

11. Vapor pressure (mmHg, 20.2oC): 15

12. Saturated vapor pressure (kPa, oC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (oC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Mutagenicity: DNA repair test: Bacillus subtilis, 40600μg/disk;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 26.80

2. Molar volume (cm³/mol): 93.7

3. Isotonic specific volume (90.2K ): 219.1

4. Surface tension (dyne/cm): 29.8

5. Polarizability (10-24cm3): 10.62

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 4.9

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 37.2

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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

Purpose

It can be used as raw material for organic synthesis and widely used as pharmaceutical intermediates and organic solvents. The intermediate of Tonidine can also be used as dye stabilizer and preservative.

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