CAS No.105942-08-3,4-Bromo-2-fluorobenzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	105942-08-3
Name:	4-Bromo-2-fluorobenzonitrile
Article Data:	3

Formula:	C₇H₃BrFN
Molecular Weight:	200.01
Synonyms:	2-Fluoro-4-bromobenzonitrile;4-Bromo-6-fluorobenzonitrile;4-Cyano-3-fluoro-1-bromobenzene;
Density:	1.69 g/cm³
Melting Point:	69-72 °C
Boiling Point:	231.8 °C at 760 mmHg
Flash Point:	94 °C
Solubility:	insoluble in water
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xn,T,Xi
Risk Codes:	36/37/38-20/21/22
Safety:	36/37/39-26-22
Transport Information:	3439
PSA:	23.79000
LogP:	2.45988

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Specification

The CAS registry number of Benzonitrile,4-bromo-2-fluoro- is 105942-08-3. The IUPAC name is 4-bromo-2-fluorobenzonitrile. In addition, the molecular formula is C₇H₃BrFN. What's more, it is a kind of white to light yellow crystal powder and belongs to the classes of Fluorobenzene; Miscellaneous; Bromine Compounds; Cyanides/Nitriles; Nitrogen Compounds. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)Polar Surface Area: 23.79 Å²; (5)Index of Refraction: 1.577; (6)Molar Refractivity: 39.15 cm³; (7)Molar Volume: 118 cm³; (8)Polarizability: 15.52 ×10^-24cm³; (9)Surface Tension: 48.4 dyne/cm; (10)Density: 1.69 g/cm³; (11)Flash Point: 94 °C; (12)Enthalpy of Vaporization: 46.85 kJ/mol; (13)Boiling Point: 231.8 °C at 760 mmHg; (14)Vapour Pressure: 0.0611 mmHg at 25°C.

Preparation of Benzonitrile,4-bromo-2-fluoro-: it can be prepared by 4-bromo-2-fluoroaniline and hydrocyanic acid; potassium salt. This reaction has two steps. The first step reaction will need reagents cc. sulphuric acid and sodium nitrite. The reagents of the second step reaction are copper(II) sulphate pentahydrate and sodium hydrogen carbonate. The solvents of the reacrion are H₂O, acetic acid and cyclohexane. The reaction should react at temperature of -5 °C for 15 minutes in first step reaction. The temperature of the second step reaction is 50 °C. And the yield is about 76%.

Benzonitrile,4-bromo-2-fluoro- can be prepared by 4-bromo-2-fluoroaniline and hydrocyanic acid; potassium salt

Uses of Benzonitrile,4-bromo-2-fluoro-: it can react with pent-1-yne to get 2-fluoro-4-pent-1'-yn-1'-ylbenzonitrile. This reaction will need reagents n-butyllithium, zinc chloride and tetrakis(triphenylphosphine)palladium(0), and solvents hexane and tetrahydrofuran. The reaction time is 20 hours with ambient temperature. The yield is about 94%.

Benzonitrile,4-bromo-2-fluoro- can react with pent-1-yne to get 2-fluoro-4-pent-1'-yn-1'-ylbenzonitrile

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, you can not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(F)cc(Br)cc1
(2)InChI: InChI=1/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
(3)InChIKey: HGXWRDPQFZKOLZ-UHFFFAOYAQ