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| CAS No.: | 5541-89-9 |
|---|---|
| Name: | 4-(1H-INDOL-3-YL)BUTAN-2-ONE |
| Molecular Structure: | |
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| Formula: | C12H13NO |
| Molecular Weight: | 187.241 |
| Synonyms: | 2-Butanone,4-indol-3-yl- (6CI,7CI,8CI);1-(3-Indolyl)-3-butanone;3-(3-Oxo-1-butyl)indole;4-(1H-Indol-3-yl)butan-2-one;NSC 60564; |
| Density: | 1.136 g/cm3 |
| Melting Point: | 94 °C |
| Boiling Point: | 356.1 °C at 760 mmHg |
| Flash Point: | 177 °C |
| Hazard Symbols: | Xi |
| PSA: | 32.86000 |
| LogP: | 2.68950 |
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Specification
The 2-Butanone,4-(1H-indol-3-yl)-, with the CAS registry number 5541-89-9, has the systematic name and IUPAC name of 4-(1H-indol-3-yl)butan-2-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H13NO.
The characteristics of 2-Butanone,4-(1H-indol-3-yl)- are as followings: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 22 Å2; (7)Index of Refraction: 1.613; (8)Molar Refractivity: 57.37 cm3; (9)Molar Volume: 164.8 cm3; (10)Polarizability: 22.74×10-24cm3; (11)Surface Tension: 47.1 dyne/cm; (12)Density: 1.136 g/cm3; (13)Flash Point: 177 °C; (14)Enthalpy of Vaporization: 60.14 kJ/mol; (15)Boiling Point: 356.1 °C at 760 mmHg; (16)Vapour Pressure: 2.98E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C)CCc2c1ccccc1nc2
(2)InChI: InChI=1/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
(3)InChIKey: ZJCUUXGLZWBCIL-UHFFFAOYAC