The Benzene,1-chloro-5-fluoro-2-methoxy-4-nitro-, with the CAS registry number 84478-76-2, has the systematic name of 1-chloro-5-fluoro-2-methoxy-4-nitrobenzene. It is a kind of irritant chemical, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5ClFNO3.
The characteristics of Benzene,1-chloro-5-fluoro-2-methoxy-4-nitro- are as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 25.09; (6)ACD/BCF (pH 7.4): 25.09; (7)ACD/KOC (pH 5.5): 349.43; (8)ACD/KOC (pH 7.4): 349.43; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 44.36 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 17.58×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.453 g/cm3; (19)Flash Point: 140 °C; (20)Enthalpy of Vaporization: 52.66 kJ/mol; (21)Boiling Point: 307.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00128 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(F)c(cc1OC)[N+]([O-])=O
(2)InChI: InChI=1/C7H5ClFNO3/c1-13-7-3-6(10(11)12)5(9)2-4(7)8/h2-3H,1H3
(3)InChIKey: CRONHBXGPYQWHX-UHFFFAOYAL
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