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64248-58-4

Basic Information
CAS No.: 64248-58-4
Name: 1,2-Difluoro-4-iodobenzene
Molecular Structure:
Molecular Structure of 64248-58-4 (1,2-Difluoro-4-iodobenzene)
Formula: C6H3F2I
Molecular Weight: 239.99
Synonyms: 1,2-Difluoro-4-iodobenzene;3,4-Difluoroiodobenzene;3,4-Difluorophenyl iodide;4-Iodo-1,2-difluorobenzene;
EINECS:
Density: 2.001 g/cm3
Melting Point:
Boiling Point: 183.5 °C at 760 mmHg
Flash Point: 68 °C
Solubility: Insoluble
Appearance: clear, colorless liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 0.00000
LogP: 2.56940
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Specification

The IUPAC name of this chemical is 1,2-Difluoro-4-iodobenzene. With the CAS registry number 64248-58-4, it is also named as 3,4-Difluoroiodobenzene. In addition, the molecular formula is C6H3F2I and the molecular weight is 239.99. It belongs to the classes of Aromatic Hydrocarbons (substituted) & Derivatives; Miscellaneous; Fluorine Compounds; Iodine Compounds. What's more, it is a clear colourless to pink or slightly brown liquid. And it is insoluble in water and sensitive with light.

Physical properties about this chemical are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 158.78; (6)ACD/BCF (pH 7.4): 158.78; (7)ACD/KOC (pH 5.5): 1309.02; (8)ACD/KOC (pH 7.4): 1309.02; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 39.14 cm3; (15)Molar Volume: 119.9 cm3; (16)Polarizability: 15.51 ×10-24cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 2.001 g/cm3; (19)Flash Point: 68 °C; (20)Enthalpy of Vaporization: 40.26 kJ/mol; (21)Boiling Point: 183.5 °C at 760 mmHg; (22)Vapour Pressure: 1.05 mmHg at 25°C.

Uses of 1,2-Difluoro-4-iodobenzene: it can react with 4-ethynyl-2,3,5,6-tetrafluoro-4'-octyloxy-biphenyl to get 4-(3,4-difluoro-phenylethynyl)-2,3,5,6-tetrafluoro-4'-octyloxy-biphenyl. This reaction will need reagent PPh3, catalyst Pd(OAc)2 and solvent triethylamine. The yield is about 68.4% by heating.

1,2-Difluoro-4-iodobenzene can react with 4-ethynyl-2,3,5,6-tetrafluoro-4'-octyloxy-biphenyl to get 4-(3,4-difluoro-phenylethynyl)-2,3,5,6-tetrafluoro-4'-octyloxy-biphenyl

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. 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: Fc1cc(I)ccc1F
(2)InChI: InChI=1/C6H3F2I/c7-5-2-1-4(9)3-6(5)8/h1-3H
(3)InChIKey: KSASJELKLBIMSG-UHFFFAOYAL