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| CAS No.: | 112704-79-7 |
|---|---|
| Name: | 4-Bromo-2-fluorobenzoic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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|
|
| Formula: | C7H4BrFO2 |
| Molecular Weight: | 219.01 |
| Synonyms: | 4-Bromo-2-fluoro-benzoate;2-Fluoro-4-bromobenzoic acid;NSC190364;Benzoic acid, 4-bromo-2-fluoro-;AC1Q72AZ;392383_ALDRICH;AC1L711V;Jsp000980; |
| EINECS: | -0 |
| Density: | 1.789 g/cm3 |
| Melting Point: | 208-213 °C |
| Boiling Point: | 289.4 °C at 760 mmHg |
| Flash Point: | 128.8 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 37.30000 |
| LogP: | 2.28640 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 7758-19-2
sodium chlorite
- 57848-46-1
4-bromo-2-fluorobenzaldehyde
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water; acetonitrile | 96% |
- 51436-99-8
2-fluoro-4-bromotoluene
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); oxygen; sodium bromide; cobalt(II) acetate; acetic acid In various solvent(s) at 110℃; under 760.051 Torr; for 4.5h; | 91% |
| With 2,2'-azobis(isobutyronitrile); oxygen; cobalt(II) diacetate tetrahydrate; acetic acid; sodium bromide at 130℃; under 9000.9 Torr; for 1.5h; Green chemistry; | 88% |
| Conditions | Yield |
|---|---|
| With n-butyllithium; butyl magnesium bromide In tetrahydrofuran; hexane at 0℃; | 90% |
- 625446-22-2
4-bromo-2-fluoroacetophenone
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With copper (II) nitrate tetrahydrate; oxygen In acetonitrile at 180℃; under 18751.9 Torr; for 1.5h; Green chemistry; | 79% |
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In N,N-dimethyl-formamide at 155℃; |
- 57848-46-1
4-bromo-2-fluorobenzaldehyde
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium chlorite; sodium dihydrogenphosphate; dihydrogen peroxide In water; acetonitrile at 20℃; |
- 872545-52-3
(2-bromo-6-fluorophenyl)triethylsilane
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: BuLi / hexane; tetrahydrofuran / -75 °C 2: tetrabutylammonium fluoride trihydrate / dimethylformamide / 155 °C View Scheme |
- 1073-06-9
3-fluorobromobenzene
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 90 percent / BuLi / hexane; tetrahydrofuran / 2.75 h / -75 °C 2: BuLi / hexane; tetrahydrofuran / -75 °C 3: tetrabutylammonium fluoride trihydrate / dimethylformamide / 155 °C View Scheme |
- 112704-79-7
2-fluoro-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With methanol; sodium hydroxide In water at 20 - 50℃; for 6h; Inert atmosphere; | 5.6 g |
- 112704-79-7
2-fluoro-4-bromobenzoic acid
- 151982-51-3
4-bromo-2-fluorobenzoyl chloride
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 3h; Inert atmosphere; Cooling with ice; | 100% |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h; | 100% |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 22h; | 100% |
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Specification
The 4-Bromo-2-fluorobenzoic acid with CAS registry number of 112704-79-7 is also known as Benzoic acid, 4-bromo-2-fluoro-. The IUPAC name and product name are the same. It belongs to product categories of Fluorin-contained Benzoic acid series; Blocks; Bromides; Carboxes; FluoroCompounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Fluorobenzene; Acids & Esters; Bromine Compounds; Building Blocks for Liquid Crystals; Functional Materials; C7; Carbonyl Compounds; Carboxylic Acids. In addition, the formula is C7H4BrFO2 and the molecular weight is 219.01. This chemical is a white to light yellow crystal powder and should be stored in sealed containers in cool, dry place and away from oxidizing agents, reducing agents and alkali.
Physical properties about 4-Bromo-2-fluorobenzoic acid are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.37; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 40.86 cm3; (13)Molar Volume: 122.3 cm3; (14)Surface Tension: 51 dyne/cm; (15)Density: 1.789 g/cm3; (16)Flash Point: 128.8 °C; (17)Enthalpy of Vaporization: 55.83 kJ/mol; (18)Boiling Point: 289.4 °C at 760 mmHg; (19)Vapour Pressure: 0.00102 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=C(C=C1Br)F)C(=O)O
2. InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
3. InChIKey: ZQQSRVPOAHYHEL-UHFFFAOYSA-N