-
Name
[R-(E)]-alpha-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol
- EINECS
- CAS No. 150026-75-8
- Article Data2
- CAS DataBase
- Density 1.244 g/cm3
- Solubility
- Melting Point 78-83°C
- Formula C29H28ClNO2
- Boiling Point 636.8 °C at 760 mmHg
- Molecular Weight 458
- Flash Point 338.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Benzenepropanol,a-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-,[R-(E)]- (9CI);
- PSA 53.35000
- LogP 6.95220
[R-(E)]-alpha-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol Specification
The CAS registry number of [R-(E)]-alpha-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol is 150026-75-8. The systematic name is (1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propan-1-ol. In addition, the molecular formula is C29H28ClNO2 and the molecular weight is 457.99. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about [R-(E)]-alpha-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol are: (1)ACD/LogP: 6.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.15; (4)ACD/LogD (pH 7.4): 6.15; (5)ACD/BCF (pH 5.5): 27598.87; (6)ACD/BCF (pH 7.4): 27613.02; (7)ACD/KOC (pH 5.5): 52518.3; (8)ACD/KOC (pH 7.4): 52545.24; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 53.35 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 139.97 cm3; (15)Molar Volume: 367.8 cm3; (16)Polarizability: 55.48 ×10-24cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.244 g/cm3; (19)Flash Point: 338.9 °C; (20)Enthalpy of Vaporization: 98.88 kJ/mol; (21)Boiling Point: 636.8 °C at 760 mmHg; (22)Vapour Pressure: 4.33E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(O)c4ccccc4CC[C@@H](O)c1cccc(c1)/C=C/c2ccc3ccc(Cl)cc3n2
(2)InChI: InChI=1/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m1/s1
(3)InChIKey: ZSHIDKYITZZTLA-MGUPHCMFBN
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