CAS: 156301-63-2
- Name:
- 3-Butyn-2-ol, 2-methyl-4-[4-(trifluoromethyl)phenyl]-
- Cas No.:
- 156301-63-2
- Molecular Structure:
-
![Molecular Structure of 156301-63-2 (3-Butyn-2-ol, 2-methyl-4-[4-(trifluoromethyl)phenyl]-)](//www.lookchem.com/300w/casimage/2011-02-24-12/156301-63-2.gif)
![Molecular Structure of 156301-63-2 (3-Butyn-2-ol, 2-methyl-4-[4-(trifluoromethyl)phenyl]-)](http://www.lookchem.com/300w/casimage/2011-02-24-12/156301-63-2.gif)
- EINECS(EC#):
- Molecular Formula:
- C12H11F3O
- Molecular Weight:
- 228.08
- Synonyms:
- Appearance:
- mp :
- bp :
- 266.711 °C at 760 mmHg
- Flash Point:
- 115.55 °C
- Density:
- 1.231 g/cm3
- Water Solubility :
Risk Codes:
Safety:
RTECS :
DG0875000
The CAS registry number of 3-Butyn-2-ol, 2-methyl-4-[4-(trifluoromethyl)phenyl]- is 156301-63-2. This chemical's molecular formula is C12H11F3O and molecular weight is 228.08. What's more, its systematic name is called 2-Methyl-4-[4-(trifluoromethyl)phenyl]-3-butyn-2-ol.
Physical properties about 3-Butyn-2-ol, 2-methyl-4-[4-(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.593; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.59; (5)ACD/BCF (pH 5.5): 316.69; (6)ACD/BCF (pH 7.4): 316.69; (7)ACD/KOC (pH 5.5): 2145.67; (8)ACD/KOC (pH 7.4): 2145.67; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.499 ; (14)Molar Refractivity: 54.445 cm3; (15)Molar Volume: 185.424 cm3; (16)Polarizability: 21.584×10-24cm3; (17)Surface Tension: 36.743 dyne/cm; (18)Density: 1.231 g/cm3; (19)Flash Point: 115.55 °C; (20)Enthalpy of Vaporization: 53.318 kJ/mol; (21)Boiling Point: 266.711 °C at 760 mmHg; (22)Vapour Pressure: 0.00400 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1ccc(C#CC(O)(C)C)cc1
(2) InChI: InChI=1S/C12H11F3O/c1-11(2,16)8-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,16H,1-2H3
(3) InChIKey: OKTRUYSUCGJWKY-UHFFFAOYSA-N
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