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| CAS No.: | 835-45-0 |
|---|---|
| Name: | INDOLE-3-(4'-OXO)BUTYRIC ACID |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C12H11NO3 |
| Molecular Weight: | 217.22 |
| Synonyms: | 4-(1H-Indol-3-yl)-4-oxobutanoic acid;Indole-3-(4'-oxo)butyric acid; |
| Density: | 1.348 g/cm3 |
| Melting Point: | 241-242℃ (ethanol ) |
| Boiling Point: | 500.6 °C at 760 mmHg |
| Flash Point: | 256.6 °C |
| PSA: | 70.16000 |
| LogP: | 2.21540 |
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- Total:27 Page 1 of 1 1
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Specification
The 1H-Indole-3-butanoicacid, γ-oxo-, with the CAS registry number 835-45-0, is also known as Indole-3-(4'-oxo)butyric acid. It belongs to the product categories of Carboxylic Acids; Pyrroles & Indoles; Carboxylic Acids; Pyrroles & Indoles. This chemical's molecular formula is C12H11NO3 and molecular weight is 217.22. What's more, its IUPAC name is 4-(1H-indol-3-yl)-4-oxobutanoic acid.
Physical properties of 1H-Indole-3-butanoicacid, γ-oxo- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/BCF (pH 5.5): 1.57; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 27.49; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 48.3 Å2; (12)Index of Refraction: 1.659; (13)Molar Refractivity: 59.38 cm3; (14)Molar Volume: 161 cm3; (15)Polarizability: 23.54×10-24cm3; (16)Surface Tension: 64.9 dyne/cm; (17)Density: 1.348 g/cm3; (18)Flash Point: 256.6 °C; (19)Enthalpy of Vaporization: 81.01 kJ/mol; (20)Boiling Point: 500.6 °C at 760 mmHg; (21)Vapour Pressure: 7.66E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(=O)c2c1ccccc1nc2
(2)Std. InChI: InChI=1S/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,15,16)
(3)Std. InChIKey: NLUOPJQCFYTMGC-UHFFFAOYSA-N