Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-Bromo-3-fluorotoluene |
EINECS | -0 |
CAS No. | 452-74-4 | Density | 1.498 g/cm3 |
PSA | 0.00000 | LogP | 2.89660 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H6BrF | Boiling Point | 185.7 °C at 760 mmHg |
Molecular Weight | 189.027 | Flash Point | 68.6 °C |
Transport Information | UN 1993 3/PG 3 | Appearance | colorless to light yellow liquid |
Safety | 26-37/39-16 | Risk Codes | 10-36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Toluene,4-bromo-3-fluoro- (7CI,8CI);1-Bromo-2-fluoro-4-methylbenzene;2-Fluoro-4-methyl-1-bromobenzene;3-Fluoro-4-bromotoluene; |
Article Data | 6 |
Conditions | Yield |
---|---|
With 5%-palladium/activated carbon; hydrogen; sodium acetate In methanol at 75 - 80℃; under 16501.7 Torr; for 10h; Pressure; Solvent; Temperature; Autoclave; | 92% |
2-bromo-5-methylaniline
4-bromo-3-fluorotoluene
Conditions | Yield |
---|---|
Stage #1: 2-bromo-5-methylaniline With hydrogenchloride; sodium tetrafluoroborate; sodium nitrite Stage #2: Schiemann reaction; Heating; | 57.7% |
Conditions | Yield |
---|---|
With tetrachloromethane; iron Bromierung; |
Conditions | Yield |
---|---|
Multistep reaction; |
4-bromo-3-fluorotoluene
Conditions | Yield |
---|---|
(heating); |
tetrachloromethane
m-Fluorotoluene
bromine
A
2-Bromo-5-fluorotoluene
B
4-bromo-3-fluorotoluene
Conditions | Yield |
---|---|
With tetrachloromethane; iron Bromierung; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: 84.9 percent / Fe; CH3COOH 2.1: HCl; NaBF4; NaNO2 2.2: 57.7 percent / Heating View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: 99.4 percent / Claisen's base 2.1: H2SO4; NaNO2 2.2: 51.8 percent / Cu2Br2 3.1: 84.9 percent / Fe; CH3COOH 4.1: HCl; NaBF4; NaNO2 4.2: 57.7 percent / Heating View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: H2SO4; NaNO2 1.2: 51.8 percent / Cu2Br2 2.1: 84.9 percent / Fe; CH3COOH 3.1: HCl; NaBF4; NaNO2 3.2: 57.7 percent / Heating View Scheme |
The systematic name of 3-Fluoro-4-bromotoluene is 1-bromo-2-fluoro-4-methylbenzene. With the CAS registry number 452-74-4, it is also named as 4-Bromo-3-fluorotoluene. The product's categories are Fluorin-contained Toluene Series; Blocks; Bromides; Fluoro Compounds; Aromatic Halides (substituted); Halogen Toluene; Miscellaneous; Bromine Compounds; Fluorine Compounds; Aryl; C7; Halogenated Hydrocarbons. It is colorless to light yellow liquid which should be 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: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 231.87; (6)ACD/BCF (pH 7.4): 231.87; (7)ACD/KOC (pH 5.5): 1716.51; (8)ACD/KOC (pH 7.4): 1716.51; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.526 ; (13)Molar Refractivity: 38.76 cm3; (14)Molar Volume: 126.1 cm3; (15)Polarizability: 15.36×10-24 cm3; (16)Surface Tension: 33.1 dyne/cm; (17)Enthalpy of Vaporization: 40.47 kJ/mol; (18)Vapour Pressure: 0.942 mmHg at 25°C.
Preparation of 3-Fluoro-4-bromotoluene: It can be obtained by 2-bromo-5-methyl-aniline. This reaction which is a kind of Schiemann reaction needs reagents HCl, NaBF4 and NaNO2 by heating. The yield is 57.7%.
Uses of 3-Fluoro-4-bromotoluene: It can react with zinc cyanide to get 2-fluoro-4-methylbenzonitrile. This reaction needs reagent Pd(PPh3)4 and solvent dimethylformamide at temperature of 80 °C. The yield is 96%.
When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. And it is irritating to eyes, respiratory system and skin. 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 gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cc(ccc1Br)C
2. InChI:InChI=1/C7H6BrF/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
3. InChIKey:SLFNGVGRINFJLK-UHFFFAOYAO