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1121-86-4

Basic Information
CAS No.: 1121-86-4
Name: Benzene,1-fluoro-3-iodo-
Article Data: 15
Cas Database
Molecular Structure:
Molecular Structure of 1121-86-4 (Benzene,1-fluoro-3-iodo-)
Formula: C6H4FI
Molecular Weight: 222.001
Synonyms: 1-Fluoro-3-iodobenzene;1-Iodo-3-fluorobenzene;3-Fluoro-1-iodobenzene;3-Fluorophenyl iodide;3-Iodofluorobenzene;NSC 10279;m-Fluoroiodobenzene;m-Fluorophenyl iodide;m-Iodofluorobenzene;m-Iodophenyl fluoride;
EINECS: 214-339-9
Density: 1.89 g/cm3
Melting Point: -42 °C
Boiling Point: 183 °C at 760 mmHg
Flash Point: 67.2 °C
Solubility: N/A
Appearance: White crystalline power
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information: N/A
PSA: 0.00000
LogP: 2.43030
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Specification

The 3-Iodofluorobenzene, with the CAS registry number 1121-86-4, is also known as m-Fluoroiodobenzene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Benzene Series; Miscellaneous; Fluorine Compounds; Iodine Compounds; Aryl; C6; Halogenated Hydrocarbons; Fluorinated Benzene Series. Its EINECS registry number is 214-339-9. This chemical's molecular formula is C6H4FI and molecular weight is 221.998833. Its IUPAC name is called 1-fluoro-3-iodobenzene. What's more, the product should be sealed and stored in cool and dry place.

Physical properties of 3-Iodofluorobenzene: (1)ACD/LogP: 3.31; (2)ACD/LogD (pH 5.5): 3.31; (3)ACD/LogD (pH 7.4): 3.31; (4)ACD/BCF (pH 5.5): 192.25; (5)ACD/BCF (pH 7.4): 192.25; (6)ACD/KOC (pH 5.5): 1501.05; (7)ACD/KOC (pH 7.4): 1501.05; (8)Index of Refraction: 1.591; (9)Molar Refractivity: 39.15 cm3; (10)Molar Volume: 115.7 cm3; (11)Surface Tension: 39.4 dyne/cm; (12)Density: 1.918 g/cm3; (13)Flash Point: 67.2 °C; (14)Enthalpy of Vaporization: 40.21 kJ/mol; (15)Boiling Point: 183 °C at 760 mmHg; (16)Vapour Pressure: 1.07 mmHg at 25°C.

Preparation of 3-Iodofluorobenzene: this chemical can be prepared by 3-Fluorophenyltrimethylsilane. This reaction will need reagent monochlorure d'iode and solvent CH2Cl2. The reaction time is 48 hours. The yield is about 96%.

3-Iodofluorobenzene can be prepared by 3-Fluorophenyltrimethylsilane

Uses of 3-Iodofluorobenzene: it can be used to produce methyl (E)-m-fluorocinnamate with acrylic acid methyl ester at temperature of 50 °C. This reaction will need reagents NBu4Cl, Pd(OAc)2, K2CO3 and solvent dimethylformamide with reaction time of 19 hours. The yield is about 73%.

3-Iodofluorobenzene can be used to produce methyl (E)-m-fluorocinnamate with acrylic acid methyl ester at temperature of 50 °C

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)I)F
(2)InChI: InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
(3)InChIKey: VSKSBSORLCDRHS-UHFFFAOYSA-N