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3-Chloro-4-fluoronitrobenzene

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Name

3-Chloro-4-fluoronitrobenzene

EINECS 206-499-3
CAS No. 350-30-1 Density 1.494 g/cm3
Solubility Melting Point 40-42 °C(lit.)
Formula C6H3ClFNO2 Boiling Point 232.5 °C at 760 mmHg
Molecular Weight 175.55 Flash Point 94.4 °C
Transport Information UN 2811 Appearance white to light yellow crystal powder
Safety 26-39-36/37/39 Risk Codes 22-37/38-41-36/37/38-20/21/22
Molecular Structure Molecular Structure of 350-30-1 (Benzene,2-chloro-1-fluoro-4-nitro-) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

1-Chloro-2-fluoro-5-nitrobenzene;1-Fluoro-2-chloro-4-nitrobenzene;2-Chloro-1-fluoro-4-nitrobenzene;2-Chloro-4-nitrofluorobenzene;3-Chloro-4-fluoro-1-nitrobenzene;4-Fluoro-3-chloronitrobenzene;NSC 163894;2.3-Dichloronitrobenzeme;

 

3-Chloro-4-fluoronitrobenzene Toxicity Data With Reference

1.    

mmo-sat 102 µg/plate

    MUREAV    Mutation Research. 116 (1983),217.

3-Chloro-4-fluoronitrobenzene Specification

The 2-Chloro-1-fluoro-4-nitrobenzene with cas registry number of 350-30-1 is a kind of white to light yellow crystal powder. Its EINECS registry number is 206-499-3. Both its systematic name and IUPAC name are the same which is called 2-chloro-1-fluoro-4-nitro-benzene. This chemical belongs to the following categories: Nitro Compounds; Nitrogen Compounds; Organic Building Blocks; Fluorinated benzene series.

The physical properties about this chemical are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6 ; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1 ; (8)Index of Refraction: 1.554; (9)Molar Refractivity: 37.68 cm3; (10)Molar Volume: 117.4 cm3; (11)Surface Tension: 45.9 dyne/cm; (12)Density: 1.494 g/cm3; (13)Flash Point: 94.4 °C; (14)Enthalpy of Vaporization: 45.02 kJ/mol; (15)Boiling Point: 232.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0893 mmHg at 25°C.

Preparation of 2-Chloro-1-fluoro-4-nitrobenzene: it can be prepared by 1,2-dichloro-4-nitro-benzene with reagents: KF, tetramethylammonium chloride, H2O, and solvent: Acetic acid. The reaction occurs at temperature of 120 ℃ with reaction time 3.5 hours. The yield is 99%.

Uses of 2-Chloro-1-fluoro-4-nitrobenzene: it can be used to make 3-chloro-4-fluoro-aniline with reagent: NaHS/Al2O3 in the condition of microwave irradiation.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and harmful by inhalation, in contact with skin and if swallowed. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1Cl)[N+]([O-])=O;
(2)InChI: InChI=1/C6H3ClFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H;
(3)InChIKey: DPHCXXYPSYMICK-UHFFFAOYAT

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