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| CAS No.: | 460-00-4 |
|---|---|
| Name: | 4-Bromofluorobenzene |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4BrF |
| Molecular Weight: | 175 |
| Synonyms: | 1-Bromo-4-fluorobenzene;1-Fluoro-4-bromobenzene;4-Bromo-1-fluorobenzene;Benzene,1-bromo-4-fluoro-;4-Bromophenyl fluoride;4-Fluoro-1-bromobenzene;4-Fluorobenzene bromide;NSC 10268;NSC 9460;p-Bromofluorobenzene;p-Fluorophenyl bromide; |
| EINECS: | 207-300-2 |
| Density: | 1.593 g/cm3 |
| Melting Point: | -16 °C |
| Boiling Point: | 154.5 °C at 760 mmHg |
| Flash Point: | 49.3 °C |
| Solubility: | Soluble in water(0.14g/L). |
| Appearance: | White to pale yellow crystalline powder |
| Hazard Symbols: |
 Xn, F, Xi, T
|
| Risk Codes: | 10-36/37/38-20-39-23/24/25-11-20/21/22 |
| Safety: | 26-36-37/39-16-45-36/37-7 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.58820 |
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| Conditions | Yield |
|---|---|
| With carbon dioxide; bromine at 40℃; under 187519 Torr; for 2h; Supercritical conditions; Green chemistry; | 100% |
| With N-Bromosuccinimide; boron trifluoride at 20℃; for 1h; | 96% |
| With tribromo-isocyanuric acid In trifluoroacetic acid at 20℃; for 0.5h; | 74% |
| Conditions | Yield |
|---|---|
| With boron tribromide; dimethyl sulfoxide at 80℃; for 1h; | 99% |
| Conditions | Yield |
|---|---|
| With 1,3-bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1h-imidazole; cesium fluoride; diphenylzinc In toluene at 80℃; for 20h; Product distribution / selectivity; Sealed vial; | 95% |
| With 1,3-bis(2,6-diisopropylphenyl)-2,2-difluoro-2,3-dihydro-1h-imidazole; cesium fluoride In toluene at 23 - 80℃; for 18.5h; Inert atmosphere; | 88 %Spectr. |
| Conditions | Yield |
|---|---|
| With dibenzo-18-crown-6; N,N,N,N,-tetramethylethylenediamine; potassium bromide; copper(I) bromide; copper(ll) bromide In acetonitrile at 20℃; for 1h; Sandmeyer Reaction; | 94% |
| With (triphenylphosphine)gold(I) chloride; sodium bromide In acetonitrile at 50℃; for 5h; Sandmeyer Reaction; | 81 %Spectr. |
| With Bromotrichloromethane; tetrabutylammonium perchlorate In N,N-dimethyl-formamide at 20℃; for 3h; Sandmeyer Reaction; Electrochemical reaction; | 37 %Spectr. |
| With lithium bromide In acetonitrile at 20℃; for 0.5h; Catalytic behavior; Reagent/catalyst; Time; Sandmeyer Reaction; Inert atmosphere; | 96 %Spectr. |
- 460-00-4
1-Bromo-4-fluorobenzene
| Conditions | Yield |
|---|---|
| With tetrafluoroboric acid diethyl ether In tetradecafluorohexane at 100℃; for 1h; Balz-Schiemann reaction; Autoclave; solid phase reaction; | 88% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-fluoroaniline With boron trifluoride diethyl etherate; lithium bromide In acetonitrile at 0℃; for 0.166667h; Stage #2: With tert.-butylnitrite In acetonitrile at 0 - 20℃; for 1h; | 82% |
| Stage #1: 4-fluoroaniline With Bromotrichloromethane; sodium nitrite In dichloromethane; water at 23℃; for 0.0833333h; Stage #2: With acetic acid In dichloromethane; water at 23℃; for 1h; | 51% |
| Conditions | Yield |
|---|---|
| Stage #1: 1.4-dibromobenzene With n-butyllithium In tetrahydrofuran; hexane at 0℃; Flow reactor; Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran; hexane at 0℃; Flow reactor; | 78% |
| Conditions | Yield |
|---|---|
| Stage #1: 1.4-dibromobenzene With n-butyllithium In tetrahydrofuran; hexane at 0℃; Flow reactor; Stage #2: With 2-fluoro-3,3-dimethyl-2,3-dihydro-1,2-benzisothiazole-1,1-dioxide In tetrahydrofuran; hexane at 0℃; Flow reactor; | A 13% B 76% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-Bromophenylboronic acid With sodium hydroxide In methanol at 23℃; for 0.25h; Inert atmosphere; Stage #2: With silver trifluoromethanesulfonate In methanol at 0℃; for 0.5h; Inert atmosphere; Stage #3: With Selectfluor In acetone at 23℃; for 1h; Inert atmosphere; Molecular sieve; regiospecific reaction; | 73% |
| With cesium fluoroxysulphate In methanol at 0℃; for 24h; | 20 % Spectr. |
| Multi-step reaction with 2 steps 1: diethyl ether / 20 °C / Inert atmosphere; Molecular sieve 2: silver fluoride; (tBuCN)2Cu*OTf; 1-fluoro-2,4,6-trimethylpyridinium hexafluorophosphate / tetrahydrofuran / 18 h / 50 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1: methanol; water / 14 h / 23 °C 2: 2,2':6,2''-terpyridine; [(terpy)Pd(MeCN)][BF4]2; sodium fluoride; 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate) / acetonitrile / 15 h / 40 °C View Scheme | |
| Stage #1: 4-Bromophenylboronic acid With C27H23N4O6PdS; potassium carbonate In methanol; benzene at 23℃; for 3.5h; Stage #2: With Selectfluor In acetonitrile at 50℃; for 0.5h; | 12.8 mg |
- 1063716-78-8
Pd(C5H5N)(C13H8N2SO2C6H4NO2)(C6H4Br)
- 460-00-4
1-Bromo-4-fluorobenzene
| Conditions | Yield |
|---|---|
| Stage #1: Pd(C5H5N)(C13H8N2SO2C6H4NO2)(C6H4Br) With Selectfluor In acetonitrile at 50℃; for 0.5h; Stage #2: With pyridine In acetonitrile at 23℃; Product distribution / selectivity; | 73% |
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Specification
4-Bromofluorobenzene, its cas register number is 460-00-4. It also can be called 1-bromo-4-fluoro-benzen; 1-Fluoro-4-bromobenzene; 4-Bromfluorbenzol; 4-Fluorbrombenzol; 4-Fluoro-1-bromobenzene; 4-Fluorophenyl bromide; 4-fluorophenylbromide; Benzene, 1-bromo-4-fluoro. 4-Bromofluorobenzene(CAS NO.460-00-4) is a clear colorless liquid and belongs to the Organic chemicals and Derivatives. 4-Bromofluorobenzene is used in pharmaceutical, pesticide synthesis.
Physical properties about 4-Bromofluorobenzene are: (1)ACD/LogP: 2.976; (2)ACD/LogD (pH 5.5): 2.98; (3)ACD/LogD (pH 7.4): 2.98; (4)ACD/BCF (pH 5.5): 107.65; (5)ACD/BCF (pH 7.4): 107.65; (6)ACD/KOC (pH 5.5): 991.10; (7)ACD/KOC (pH 7.4): 991.10; (8)Index of Refraction: 1.53; (9)Molar Refractivity: 33.937 cm3; (10)Molar Volume: 109.828 cm3; (11)Polarizability: 13.454 10-24cm3; (12)Surface Tension: 33.8409996032715 dyne/cm; (13)Density: 1.593 g/cm3; (14)Flash Point: 49.29 °C; (15)Enthalpy of Vaporization: 37.515 kJ/mol; (16)Boiling Point: 154.505 °C at 760 mmHg; (17)Vapour Pressure: 4.07100009918213 mmHg at 25°C
When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. Keep away from sources of ignition - No smoking;
4. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
5. Wear suitable protective clothing and gloves;
6. Keep container tightly closed;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H;
(2)InChIKey=AITNMTXHTIIIBB-UHFFFAOYSA-N; (
3)Smilesc1(ccc(Br)cc1)F;
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 18gm/m3/4H (18000mg/m3) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0540496, |
| rat | LD50 | oral | 2700mg/kg (2700mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0540497, |