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:57-00-1

MDL number:MFCD00004282

EINECS number:200-306-6

RTECS number:None

BRN number:907175

PubChem number:24857517

Physical property data

None yet

Toxicological data

Acute toxicity:

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: It only affects the eyes.

Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 30.27

2. Molar volume (cm³/mol): 94.7

3. Isotonic specific volume (90.2K): 261.0

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10^-24cm³): 12.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.2

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 90.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 134

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

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