2-Phenyl-3-butyn-2-ol 2-Phenyl-3-butyn-2-ol

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:127-66-2

MDL number:MFCD00004454

EINECS number:204-855-2

RTECS number:None

BRN number:1100096

PubChem number:ES0840000

Physical property data

None

Toxicological data

1, acute toxicity: mice oral LD5O: 620mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 44.00

2.   Molar volume (m³/mol):137.3

3. isotonic specific volume (90.2K):351.0

4. Surface Tension (dyne/cm):42.6

5. Polarizability（10^-24cm³):17.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 171

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Storage method

None

Synthesis method

None

Purpose

None