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