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Name |
Benzonitrile,2-amino-5-(trifluoromethoxy)- |
EINECS | N/A |
CAS No. | 549488-77-9 | Density | 1.423 g/cm3 |
PSA | 59.04000 | LogP | 2.62028 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H5F3N2O | Boiling Point | 252.559 °C at 760 mmHg |
Molecular Weight | 202.136 | Flash Point | 106.544 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Amino-5-trifluoromethoxybenzonitrile;benzonitrile, 2-amino-5-(trifluoromethoxy)-; |
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