3-CHLORO-2-FLUORONITROBENZENE

The 3-Chloro-2-fluoronitrobenzene, with the CAS registry number 2106-49-2, has the IUPAC name of 1-chloro-2-fluoro-3-nitrobenzene. The molecular formula of the chemical is C₆H₃ClFNO₂.

The characteristics of 3-Chloro-2-fluoronitrobenzene are as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 45.86; (6)ACD/BCF (pH 7.4): 45.86; (7)ACD/KOC (pH 5.5): 538.13; (8)ACD/KOC (pH 7.4): 538.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 37.68 cm³; (15)Molar Volume: 117.4 cm³; (16)Polarizability: 14.94×10^-24cm³; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.494 g/cm³; (19)Flash Point: 99.6 °C; (20)Enthalpy of Vaporization: 45.87 kJ/mol; (21)Boiling Point: 241.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0567 mmHg at 25°C.

Preparation of the 3-Chloro-2-fluoronitrobenzene: It can be prepared by 1,2-dichloro-3-nitro-benzene. The reaction will need the 20 % KF/CaF₂, and the menstruum tetrahydrothiophene 1,1-dioxide. The reaction time is 4 days with the temperature 150°C. Besides, its yield is about 48.5 %. 

Uses of the 3-Chloro-2-fluoronitrobenzene: It can react with aminomethyl-phosphonic acid diethyl ester to produce [(2-chloro-6-nitro-phenylamino)-methyl]-phosphonic acid diethyl ester. The reaction time is 20 hours and the temperature is 50°C. In addition, its yield is about 46 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c([N+]([O-])=O)cccc1Cl
(2)InChI: InChI=1/C6H3ClFNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
(3)InChIKey: RBAHXNSORRGCQA-UHFFFAOYAG