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| CAS No.: | 456-41-7 |
|---|---|
| Name: | 3-Fluorobenzyl bromide |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C7H6BrF |
| Molecular Weight: | 189.027 |
| Synonyms: | Toluene,a-bromo-m-fluoro- (6CI,7CI,8CI);(3-Fluorophenyl)methyl bromide;1-(Bromomethyl)-3-fluorobenzene;3-(Bromomethyl)fluorobenzene;NSC 91494;m-Fluorobenzylbromide;a-Bromo-3-fluorotoluene; |
| EINECS: | 207-263-2 |
| Density: | 1.535 g/cm3 |
| Boiling Point: | 196.9 °C at 760 mmHg |
| Flash Point: | 61.7 °C |
| Appearance: | Colorless to light yellow liquid |
| Hazard Symbols: |
 C
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| Risk Codes: | 34-36/37 |
| Safety: | 23-26-27-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 0.00000 |
| LogP: | 2.72060 |
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Specification
The IUPAC name of 3-Fluorobenzyl bromide is 1-(bromomethyl)-3-fluorobenzene. With the CAS registry number 456-41-7, it is also named as Benzene, 1-(bromomethyl)-3-fluoro-. The product's categories are Fluoro-contained benzyl bromide series; Fluorobenzene; Benzyl; Fluorinated benzene series. It is colorless to light yellow liquid which is lachrymatory. Additionally, this chemical should be sealed in the container at 0-6 °C 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: 41.54 kJ/mol; (18)Vapour Pressure: 0.548 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: 85.
Uses of 3-Fluorobenzyl bromide: It can react with methanol; sodium salt to get m-Fluor-benzylmethylether. This reaction needs solvent methanol and diethyl ether by heating. The reaction time is 15 hours. The yield is 34%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. And it is irritating to eyes and respiratory system, so people should not breathe vapour. 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:BrCc1cc(F)ccc1
2. InChI:InChI=1/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
3. InChIKey:SCBZBMXPJYMXRC-UHFFFAOYAN