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5-Fluoroindole-3-acetonitrile

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Name

5-Fluoroindole-3-acetonitrile

EINECS N/A
CAS No. 73139-85-2 Density 1.316 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C10H7FN2 Boiling Point 377.3 °C at 760 mmHg
Molecular Weight 174.177 Flash Point 182 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 73139-85-2 (5-FLUOROINDOLE-3-ACETONITRILE) Hazard Symbols N/A
Synonyms

(5-fluoro-1H-indol-3-yl)acetonitrile;1H-indole-3-acetonitrile, 5-fluoro-;

Article Data 10

5-Fluoroindole-3-acetonitrile Specification

The 1H-Indole-3-acetonitrile,5-fluoro-, with the CAS registry number 73139-85-2, has the systematic name of (5-fluoro-1H-indol-3-yl)acetonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H7FN2.

The characteristics of 1H-Indole-3-acetonitrile,5-fluoro- are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 8.28; (6)ACD/BCF (pH 7.4): 8.28; (7)ACD/KOC (pH 5.5): 158.06; (8)ACD/KOC (pH 7.4): 158.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.58 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 47.98 cm3; (15)Molar Volume: 132.2 cm3; (16)Polarizability: 19.02×10-24cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.316 g/cm3; (19)Flash Point: 182 °C; (20)Enthalpy of Vaporization: 62.5 kJ/mol; (21)Boiling Point: 377.3 °C at 760 mmHg; (22)Vapour Pressure: 6.83E-06 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc2c(cc1)ncc2CC#N
(2)InChI: InChI=1/C10H7FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
(3)InChIKey: HHMIZCBOTYJRQU-UHFFFAOYAW

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