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847865-44-5

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Basic Information
CAS No.: 847865-44-5
Name: 1H-Indole-3-acetonitrile, 5-fluoro-a,a-dimethyl-
Molecular Structure:
Molecular Structure of 847865-44-5 (1H-Indole-3-acetonitrile, 5-fluoro-a,a-dimethyl-)
Formula: C12H11FN2
Molecular Weight: 202.231
Synonyms: 1H-Indole-3-acetonitrile, 5-fluoro-a,a-dimethyl-
Density: 1.217 g/cm3
Boiling Point: 372.3 °C at 760 mmHg
Flash Point: 179 °C
PSA: 39.58000
LogP: 3.10818
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Specification

The 1H-Indole-3-acetonitrile, 5-fluoro-α,α-dimethyl- has CAS registry number 847865-44-5. This chemical's molecular formula is C12H11FN2 and molecular weight is 202.23. What's more, its systematic name is 2-(5-fluoro-1H-indol-3-yl)-2-methyl-propanenitrile.

Physical properties of 1H-Indole-3-acetonitrile, 5-fluoro-α,α-dimethyl- are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 39.58 Å2; (9)Index of Refraction: 1.599; (10)Molar Refractivity: 56.82 cm3; (11)Molar Volume: 166.1 cm3; (12)Polarizability: 22.52×10-24cm3; (13)Surface Tension: 46.6 dyne/cm; (14)Density: 1.217 g/cm3; (15)Flash Point: 179 °C; (16)Enthalpy of Vaporization: 61.94 kJ/mol; (17)Boiling Point: 372.3 °C at 760 mmHg; (18)Vapour Pressure: 9.72E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C#N)c1c[nH]c2c1cc(cc2)F
(2)Std. InChI: InChI=1S/C12H11FN2/c1-12(2,7-14)10-6-15-11-4-3-8(13)5-9(10)11/h3-6,15H,1-2H3
(3)Std. InChIKey: VDRHNESUBDLGFY-UHFFFAOYSA-N