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Cas Database |
| Name |
2-Bromofluorobenzene |
EINECS | 214-018-3 |
| CAS No. | 1072-85-1 | Density | 1.593 g/cm3 |
| PSA | 0.00000 | LogP | 2.58820 |
| Solubility | insoluble in water | Melting Point |
-8°C |
| Formula | C6H4BrF | Boiling Point | 151.5 °C at 760 mmHg |
| Molecular Weight | 175 | Flash Point | 50.2 °C |
| Transport Information | UN 1993 3/PG 3 | Appearance | clear colourless to light yellow liquid |
| Safety | 26-36-37/39-16 | Risk Codes | 10-36/37/38-22-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
1-Bromo-2-fluoro-5-(trifluoromethyl)benzene;1-Bromo-2-fluorobenzene;1-Fluoro-2-bromobenzene;2-Bromo-1-fluorobenzene;2-Bromophenyl fluoride;2-Fluorobromobenzene;2-Fluorophenyl bromide;NSC59696;o-Bromofluorobenzene;o-Fluorobromobenzene; |
Article Data | 42 |
2-Bromofluorobenzene Synthetic route
| Conditions | Yield |
|---|---|
| 90% |
- 1202186-81-9
(2-fluorophenyl)(mesityl)iodonium trifluoromethanesulfonate
- 1072-85-1
o-fluorobromobenzene
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 71% |
| Conditions | Yield |
|---|---|
| With lead(IV) acetate; trifluoroacetic acid; potassium bromide at 25℃; for 0.5h; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With manganese triacetate; trifluoroacetic acid; potassium bromide for 72h; Product distribution; Ambient temperature; Co(CH3COO)3, 67percent aq. CF3COOH, 15 - 10 h; | |
| With potassium nitrate; potassium bromide In water; trifluoroacetic acid at 20℃; for 10h; Product distribution; under argon; |
- 462-06-6
fluorobenzene
A
- 1072-85-1
o-fluorobromobenzene
B
- 1435-53-6
2,4-dibromo-1-fluorobenzene
C
- 3925-78-8
2,4,6-Tribromofluorobenzene
D
- 359-90-0
1-Fluoro-1,2,3,4,5,6-hexabromocyclohexane
E
- 460-00-4
1-Bromo-4-fluorobenzene
| Conditions | Yield |
|---|---|
| With bromine In trichlorofluoromethane for 42h; Irradiation; other compounds: o-, m-, p-difluorobenzene; |
- 462-06-6
fluorobenzene
A
- 1072-85-1
o-fluorobromobenzene
B
- 1435-53-6
2,4-dibromo-1-fluorobenzene
C
- 359-90-0
1-Fluoro-1,2,3,4,5,6-hexabromocyclohexane
D
- 460-00-4
1-Bromo-4-fluorobenzene
| Conditions | Yield |
|---|---|
| With bromine In trichlorofluoromethane for 42h; Irradiation; Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts; |
- 108-86-1
bromobenzene
A
- 1072-85-1
o-fluorobromobenzene
B
- 1073-06-9
3-fluorobromobenzene
C
- 460-00-4
1-Bromo-4-fluorobenzene
| Conditions | Yield |
|---|---|
| With fluorine In trichlorofluoromethane at -78℃; for 1h; | A 23 % Chromat. B 17 % Chromat. C 60 % Chromat. |
| With fluorine In trichlorofluoromethane at -78℃; for 1h; Rate constant; Product distribution; competitive reaction with benzene; | A 23 % Chromat. B 17 % Chromat. C 60 % Chromat. |
| With xenon difluoride; boron trifluoride diethyl etherate In acetonitrile at -35 - 20℃; for 2.5h; Inert atmosphere; Overall yield = 56 %; |
- 1072-85-1
o-fluorobromobenzene
| Conditions | Yield |
|---|---|
| With potassium fluoride In N,N-dimethyl-formamide at 80℃; for 3h; Yield given; |
| Conditions | Yield |
|---|---|
| With bromobenzene; Cu-HZSM-5 zeolite at 399.9℃; Mechanism; | 11.2 % Chromat. |
- 1072-85-1
o-fluorobromobenzene
- 1072-85-1
o-fluorobromobenzene
2-Bromofluorobenzene Consensus Reports
2-Bromofluorobenzene Specification
The 1-Fluoro-2-bromobenzene, with the CAS registry number 1072-85-1 and EINECS registry number 214-018-3, is also called 2-Bromofluorobenzene. It is a kind of clear colourless to light yellow liquid, and belongs to the following product categories: Aromatic Hydrocarbons (substituted) & Derivatives; Fluorobenzene; Bromine Compounds; Fluorine Compounds; Aryl; C6; Halogenated Hydrocarbons. And the molecular formula of this chemical is C6H4BrF. What's more, it is used as the intermediate of medicine, pesticide and liquid crystal.
The physical properties of 1-Fluoro-2-bromobenzene are as following: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 103.65; (6)ACD/BCF (pH 7.4): 103.65; (7)ACD/KOC (pH 5.5): 964.64; (8)ACD/KOC (pH 7.4): 964.64; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 33.93 cm3; (15)Molar Volume: 109.8 cm3; (16)Polarizability: 13.45×10-24cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.593 g/cm3; (19)Flash Point: 50.2 °C; (20)Enthalpy of Vaporization: 37.23 kJ/mol; (21)Boiling Point: 151.5 °C at 760 mmHg; (22)Vapour Pressure: 4.67 mmHg at 25°C.
Uses of 1-Fluoro-2-bromobenzene: It can react with cyclopenta-1,3-diene to produce 1,4-dihydro-1,4-methano-naphthalene. This reaction will need reagent Mg, and solvent diethyl ether. The reaction time is 3 hours with the temperature of 20°C, and the yield is about 66%.
You should be cautious while dealing with this chemical. It is a kind of flammale chemical which irritates eyes, respiratory system and skin, and also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccccc1Br
(2)InChI: InChI=1/C6H4BrF/c7-5-3-1-2-4-6(5)8/h1-4H
(3)InChIKey: IPWBFGUBXWMIPR-UHFFFAOYAA
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