Benzene,1-chloro-2-fluoro-3-nitro- (2106-49-2)

The 3-Chloro-2-fluoronitrobenzene, with the CAS registry number 2106-49-2 and EINECS registry number 218-285-7, has the systematic name and IUPAC name of 1-chloro-2-fluoro-3-nitrobenzene. And the molecular formula of the chemical is C₆H₃ClFNO₂.

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

Uses of 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 with temperature of 50°C, and the yield is about 46%.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the 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