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| CAS No.: | 1007-16-5 |
|---|---|
| Name: | 3-Bromo-4-fluorobenzoic acid |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C7H4BrFO2 |
| Molecular Weight: | 219.01 |
| Synonyms: | 3-Bromo-4-fluorobenzoicacid; |
| EINECS: | 213-751-6 |
| Density: | 1.789 g/cm3 |
| Melting Point: | 138-140 °C(lit.) |
| Boiling Point: | 306.6 °C at 760 mmHg |
| Flash Point: | 139.2 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39-36 |
| PSA: | 37.30000 |
| LogP: | 2.28640 |
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Specification
The IUPAC name of this chemical is 3-bromo-4-fluorobenzoic acid. With the CAS registry number 1007-16-5, it is also named as Benzoic acid, 3-bromo-4-fluoro-. The product's categories are Fluorin-contained Benzoic acid Series; Blocks; Bromides; Carboxes; Fluoro Compounds; Benzoic Acid; Fluorobenzene; Miscellaneous; Acids & Esters; Bromine Compounds; Fluorine Compounds; C7; Carbonyl Compounds; Carboxylic Acids; Benzoic Acid Series. It is white to light yellow crystal powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of 4-Fluoro-3-bromo benzoic acid can be summarized as: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1.44; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 40.86 cm3; (14)Molar Volume: 122.3 cm3; (15)Polarizability: 16.2×10-24 cm3; (16)Surface Tension: 51 dyne/cm; (17)Enthalpy of Vaporization: 57.77 kJ/mol; (18)Vapour Pressure: 0.000333 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 217.93787; (21)MonoIsotopic Mass: 217.93787; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 11; (24)Complexity: 163.
Preparation of 4-Fluoro-3-bromo benzoic acid: It can be obtained by 4-fluoro-benzoic acid. This reaction needs reagent Br2, F2 and 98percent aq. H2SO4 at ambient temperature. The yield is 65%.
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When you are using this chemical, please be cautious about it as the following:
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 protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc1ccc(C(=O)O)cc1Br
2. InChI:InChI=1/C7H4BrFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
3. InChIKey:ONELILMJNOWXSA-UHFFFAOYAR