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549488-77-9

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Basic Information
CAS No.: 549488-77-9
Name: 2-AMINO-5-(TRIFLUOROMETHOXY)BENZONITRILE
Molecular Structure:
Molecular Structure of 549488-77-9 (2-AMINO-5-(TRIFLUOROMETHOXY)BENZONITRILE)
Formula: C8H5F3N2O
Molecular Weight: 202.136
Synonyms: 2-Amino-5-trifluoromethoxybenzonitrile;benzonitrile, 2-amino-5-(trifluoromethoxy)-;
Density: 1.423 g/cm3
Boiling Point: 252.559 °C at 760 mmHg
Flash Point: 106.544 °C
PSA: 59.04000
LogP: 2.62028
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Specification

The Benzonitrile,2-amino-5-(trifluoromethoxy)-, with the CAS registry number 549488-77-9, has the systematic name of 2-amino-5-(trifluoromethoxy)benzonitrile. It belongs to the product category of Nitrile. And the molecular formula of the chemical is C8H5F3N2O.

The characteristics of Benzonitrile,2-amino-5-(trifluoromethoxy)- are as followings: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.542; (4)ACD/LogD (pH 7.4): 2.542; (5)ACD/BCF (pH 5.5): 50.349; (6)ACD/BCF (pH 7.4): 50.35; (7)ACD/KOC (pH 5.5): 575.299; (8)ACD/KOC (pH 7.4): 575.315; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.04 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 41.67 cm3; (15)Molar Volume: 142.051 cm3; (16)Polarizability: 16.519×10-24cm3; (17)Surface Tension: 42.788 dyne/cm; (18)Density: 1.423 g/cm3; (19)Flash Point: 106.544 °C; (20)Enthalpy of Vaporization: 48.991 kJ/mol; (21)Boiling Point: 252.559 °C at 760 mmHg; (22)Vapour Pressure: 0.019 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(c(cc1OC(F)(F)F)C#N)N
(2)InChI: InChI=1/C8H5F3N2O/c9-8(10,11)14-6-1-2-7(13)5(3-6)4-12/h1-3H,13H2
(3)InChIKey: IEAPDKSDIISMDE-UHFFFAOYAJ