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1006348-71-5

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Basic Information
CAS No.: 1006348-71-5
Name: 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetonitrile
Molecular Structure:
Molecular Structure of 1006348-71-5 (2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetonitrile)
Formula: C6H4F3N3
Molecular Weight: 175.1113
Synonyms: 2-[3-(Trifluoromethyl)pyrazol-1-yl]acetonitrile;
Density: 1.379 g/cm3
Boiling Point: 237.208 °C at 760 mmHg
Flash Point: 97.26 °C
PSA: 41.61000
LogP: 1.42548
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Specification

The (3-Trifluoromethyl-pyrazol-1-yl)-acetonitrile has CAS registry number 1006348-71-5. This chemical's molecular formula is C6H4F3N3 and molecular weight is 175.1113. What's more, its IUPAC name is 2-[3-(Trifluoromethyl)pyrazol-1-yl]acetonitrile.

Physical properties about (3-Trifluoromethyl-pyrazol-1-yl)-acetonitrile are: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31; (8)ACD/KOC (pH 7.4): 31; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 36.713 cm3; (15)Molar Volume: 126.948 cm3; (16)Polarizability: 14.554×10-24 cm3; (17)Surface Tension: 34.497 dyne/cm; (18)Density: 1.379 g/cm3; (19)Flash Point: 97.26 °C; (20)Enthalpy of Vaporization: 47.403 kJ/mol; (21)Boiling Point: 237.208 °C at 760 mmHg; (22)Vapour Pressure: 0.045 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCn1ccc(n1)C(F)(F)F
(2) InChI: InChI=1/C6H4F3N3/c7-6(8,9)5-1-3-12(11-5)4-2-10/h1,3H,4H2
(3) InChIKey: AQADPWZHQLIOPU-UHFFFAOYAT