2-Phenyl-3-butyn-2-ol 2-Phenyl-3-butyn-2-ol
Structural formula
| Business number | 03L2 |
|---|---|
| Molecular formula | C10H10O |
| Molecular weight | 146.19 |
| label |
α-Methyl-α-ethynylbenzyl alcohol, 2-phenyl-3-butyl-2-ol, Heterocyclic compounds |
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
