2-Bromo-5-fluorobenzoic acid
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2-Bromo-5-fluorobenzoic acid
structure -
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CAS No:
394-28-5
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Formula:
C7H4BrFO2
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Chemical Name:
2-Bromo-5-fluorobenzoic acid
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Synonyms:
Benzoic acid,2-bromo-5-fluoro-;2-Bromo-5-fluorobenzoic acid;5-Fluoro-2-bromobenzoic acid
- Categories:
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CAS No:
Characteristics
37.3
3.1
white to light yellow crystal powder
1.8±0.1 g/cm3
151 °C
291.1°C at 760 mmHg
129.8±23.2 °C
1.583
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-36/37/39-24/25
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 9 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Bromo-5-fluorobenzoic acid Use and Manufacturing
Preparation 22; Preparation of 2-bromo-5-fluorobenzoic acid; A suspension of 2-amino-5-fluorobenzoic acid (0.465 g, 3.0 mmol) in 48percent aq. HBr (2.25 mL) was added to NaN02 (0.21 g, 3.15 mmol) dissolved in 0.65 mL of water at 0°C. The resulting solution was treated with CuBr (0.28 g, 1.98 mmol) dissolved in 0.5 mL of 48percent aq. HBr, and the mixture was heated at 100°C for 1 h. After cooling to room temperature, the mixture was extracted with ether three times. The combined organic extracts were washed with brine, dried over MgS04, and concentrated in vacuo to give the crude material as white solid. Recrystalization from cyclo- hexane/EtOAc 15: 1 gave the desired product as white crystals in 73percent yield (0.483 g). LC-MS, Method 4: M+HF = 219. 0, retention time = 1.59 min.
Benzoic acid, 2-bromo-5-fluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Computed Properties
Molecular Weight:219.01
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:217.93787
Monoisotopic Mass:217.93787
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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