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1H-Indole-3-butanoicacid, 5-fluoro-

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Name

1H-Indole-3-butanoicacid, 5-fluoro-

EINECS
CAS No. 319-72-2 Density 1.328 g/cm3
Solubility Melting Point
Formula C12H12FNO2 Boiling Point 429.6 °C at 760 mmHg
Molecular Weight 221.23 Flash Point 213.6 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 319-72-2 (1H-Indole-3-butanoicacid, 5-fluoro-) Hazard Symbols
Synonyms

5-Fluoroindole-3-butyric acid;4-(5-Fluoro-1H-indol-3-yl)butanoic acid;

 

1H-Indole-3-butanoicacid, 5-fluoro- Specification

The 1H-Indole-3-butanoicacid, 5-fluoro-, with the CAS registry number 319-72-2, is also known as 5-Fluoroindole-3-butyric acid. It belongs to the product categories of Pharmacetical; Carboxylic Acids; Pyrroles & Indoles; Carboxylic Acids; Pyrroles & Indoles. This chemical's molecular formula is C12H12FNO2 and molecular weight is 221.23. What's more, its IUPAC name is 4-(5-fluoro-1H-indol-3-yl)butanoic acid.

Physical properties of 1H-Indole-3-butanoicacid, 5-fluoro- are: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62 ; (4)ACD/BCF (pH 5.5): 6.51; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 80.06; (7)ACD/KOC (pH 7.4): 1.29; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 53.09 Å2; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 58.9 cm3; (14)Molar Volume: 166.5 cm3; (15)Polarizability: 23.35×10-24cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Density: 1.328 g/cm3; (18)Flash Point: 213.6 °C; (19)Enthalpy of Vaporization: 72.19 kJ/mol; (20)Boiling Point: 429.6 °C at 760 mmHg; (21)Vapour Pressure: 3.84E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CCCc2cnc1ccc(F)cc12
(2)Std. InChI: InChI=1S/C12H12FNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
(3)Std. InChIKey: IJAVCLNGRFTCBG-UHFFFAOYSA-N

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