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459-46-1

Basic Information
CAS No.: 459-46-1
Name: 4-Fluorobenzyl bromide
Article Data: 64
Molecular Structure:
Molecular Structure of 459-46-1 (4-Fluorobenzyl bromide)
Formula: C7H6BrF
Molecular Weight: 189.027
Synonyms: alpha-Bromo-p-fluorotoluene;Benzene, 1-(bromomethyl)-4-fluoro-;1-(bromomethyl)-4-fluoro-benzene;p-Fluorobenzyl bromide;α-bromo-p-fluorotoluene;
EINECS: 207-291-5
Density: 1.517 g/cm3
Boiling Point: 195.9 °C at 760 mmHg
Flash Point: 74.8 °C
Appearance: Colorless to light yellow liquid
Hazard Symbols: CorrosiveC
Risk Codes: 34-36
Safety: 26-36/37/39-45
Transport Information: UN 3265 8/PG 2
PSA: 0.00000
LogP: 2.72060
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  • 4-Fluorobenzyl bromide CAS No.459-46-1

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    4-Fluorobenzyl bromide CAS No.459-46-1

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  • 4-Fluorobenzyl bromide cas  459-46-1

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    4-Fluorobenzyl bromide

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  • 4-Fluorobenzylbromide

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    459-46-1

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  • 4-fluorobenzyl Bromide

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    459-46-1

    4-fluorobenzyl Bromide

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Specification

The IUPAC name of 4-Fluorobenzyl bromide is 1-(bromomethyl)-4-fluorobenzene. With the CAS registry number 459-46-1, it is also named as Benzene, 1-(bromomethyl)-4-fluoro-. The product's categories are Fluoro-contained benzyl bromide series; Benzyl; Fluorinated benzene series. It is colorless to light yellow liquid which is lachrymatory. Additionally, this chemical is sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.6; (6)ACD/BCF (pH 7.4): 106.6; (7)ACD/KOC (pH 5.5): 984.2; (8)ACD/KOC (pH 7.4): 984.2; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 38.89 cm3; (14)Molar Volume: 123.1 cm3; (15)Polarizability: 15.41×10-24 cm3; (16)Surface Tension: 36.8 dyne/cm; (17)Enthalpy of Vaporization: 41.44 kJ/mol; (18)Vapour Pressure: 0.576 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 187.963691; (21)MonoIsotopic Mass: 187.963691; (22)Heavy Atom Count: 9; (23)Complexity: 77.

Preparation of 4-Fluorobenzyl bromide: It can be obtained by 1-fluoro-4-methyl-benzene. This reaction needs reagent Br2 and solvent benzene by irradiation. The reaction time is 4.0 hours. The yield is 88%. 

Uses of 4-Fluorobenzyl bromide: It can react with 2-methyl-4-nitro-1(3)H-imidazole to get 1-(4-fluoro-benzyl)-2-methyl-4-nitro-1H-imidazole. This reaction needs reagent K2CO3 and solvent dimethylformamide. The yield is 77%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns and is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:BrCc1ccc(F)cc1
2. InChI:InChI=1/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 
3. InChIKey:NVNPLEPBDPJYRZ-UHFFFAOYAT