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389117-37-7

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Basic Information
CAS No.: 389117-37-7
Name: 2-Chloro-6-(trifluoromethyl)nicotinonitrile
Molecular Structure:
Molecular Structure of 389117-37-7 (2-Chloro-6-(trifluoromethyl)nicotinonitrile)
Formula: C7H2ClF3N2
Molecular Weight: 206.55
Synonyms: 2-Chloro-6-(trifluoromethyl)nicotinonitrile;
EINECS: 145-869-9
Density: 1.514g/cm3
Melting Point: 37-38oC
Boiling Point: 235.147 °C at 760 mmHg
Flash Point: 96.014 °C
Hazard Symbols: Xi,T
Risk Codes: 20/21/22-36/37/38-25
Safety: 26-36/37/39-45
PSA: 83.39000
LogP: 1.31720
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Specification

The 2-Chloro-6-(trifluoromethyl)nicotinonitrile with the CAS number 389117-37-7 is also called Pyrido[2,3-b][1,6]naphthyridine-7(6H)-butanoicacid, 8,9-dihydro-g-oxo-. Its molecular formula is C7H2ClF3N2.

The properties of the chemical are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.329; (4)ACD/LogD (pH 7.4): 1.329; (5)ACD/BCF (pH 5.5): 6.022; (6)ACD/BCF (pH 7.4): 6.022; (7)ACD/KOC (pH 5.5): 125.823; (8)ACD/KOC (pH 7.4): 125.823; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 38.936 cm3; (15)Molar Volume: 136.425 cm3; (16)Polarizability: 15.436×10-24cm3; (17)Surface Tension: 42.192 dyne/cm; (18)Enthalpy of Vaporization: 47.191 kJ/mol; (19)Vapour Pressure: 0.051 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(nc(c1C#N)Cl)C(F)(F)F
(2)InChI: InChI=1/C7H2ClF3N2/c8-6-4(3-12)1-2-5(13-6)7(9,10)11/h1-2H
(3)InChIKey: CDSFASYGONAHHN-UHFFFAOYAL