| Identification | More | [Name]
3-Bromo-5-fluorobenzoic acid | [CAS]
176548-70-2 | [Synonyms]
3-BROMO-5-FLUOROBENZOIC ACID
3-FLUORO-5-BROMOBENZOIC ACID
5-BROMO-3-FLUOROBENZOIC ACID
BUTTPARK 24\01-97
5-Bromo-3-Fluorobenzoic Acid 3-Fluoro-5-Bromobenzoic Acid
3-Bromo-5-fluorobenzoic
3-Bromo-5-fluorobenzoic acid 98%
5-fluoro-3-bromobenzoic acid
3-FLUORO-5-BROMOBENZOIC ACID 98% | [EINECS(EC#)]
630-193-2 | [Molecular Formula]
C7H4BrFO2 | [MDL Number]
MFCD01569540 | [Molecular Weight]
219.01 | [MOL File]
176548-70-2.mol |
| Chemical Properties | Back Directory | [Melting point ]
140 °C | [Boiling point ]
303.3±27.0 °C(Predicted) | [density ]
1.789±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder to crystal | [pka]
3.47±0.10(Predicted) | [color ]
White to Almost white | [Water Solubility ]
Insoluble in water. | [InChI]
InChI=1S/C7H4BrFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) | [InChIKey]
KLSLJMGWUPAQGZ-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC(F)=CC(Br)=C1 | [CAS DataBase Reference]
176548-70-2(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
29163100 |
| Hazard Information | Back Directory | [Chemical Properties]
light yellow powder | [Uses]
3-Bromo-5-fluorobenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields. | [Synthesis]
The general procedure for the synthesis of 3-bromo-5-fluorobenzoic acid from 3-bromo-5-fluorobenzonitrile was as follows: 3-bromo-5-fluorobenzonitrile (2.8 g, 13.8 mmol) was mixed with 5 M aqueous sodium hydroxide (28 mL) and heated to reflux for 2 hr. Upon completion of the reaction, the mixture was cooled to room temperature and the pH was adjusted with concentrated hydrochloric acid to 1. Subsequently, the precipitate precipitated was collected by filtration, the solid was washed with cold water and dried to give 3-bromo-5-fluorobenzoic acid (2.8 g, 94% yield). The structure of the product was confirmed by 1H NMR (400 MHz, CD3OD): δ 6.31 (dt, J = 8.08, 2.02 Hz, 1H), 6.37-6.43 (m, 1H), 6.68 (s, 1H). | [References]
[1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 22, p. 6974 - 6979,6 |
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