5-Fluoro-2-nitrobenzoic acid
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5-Fluoro-2-nitrobenzoic acid
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CAS No:
320-98-9
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Formula:
C7H4FNO4
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Chemical Name:
5-Fluoro-2-nitrobenzoic acid
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Synonyms:
Benzoic acid,5-fluoro-2-nitro-;5-Fluoro-2-nitrobenzoic acid;2-Nitro-5-fluorobenzoic acid;5-Fluoro-2-nitrobenzenecarboxylic acid;3-Fluoro-6-nitrobenzoic acid
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CAS No:
Characteristics
83.1
1.6
white to light yellow crystal powder
1.6±0.1 g/cm3
134.5 °C
259.2ºC at 760mmHg
162.0±23.7 °C
1.588
Safety Information
NONH for all modes of transport
3
R36/37/38
S26-S36-S36/37/39-S22
Xi:Irritant
P261-P305 + P351 + P338
H315-H319-H335
|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 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Fluoro-2-nitrobenzoic acid Use and Manufacturing
a) 5-Fluoro-2-nitrobenzoic acidTo a solution of 3-fluorobenzoic acid (7.9 g, 56 mmol) in cone, sulphuric acid (50 mL) cooled to 0 3-Fluorobenzoic acid (1 g, 7.13 mmol) was dissolved in concentrated H2SO4 (2 ml) by warming slightly above room temperature. The solution was cooled to 0 C. Fuming nitric acid (539 MG, 8.56 mmol) was added slowly to the solution while keeping the temperature below 0°C. The solution was stirred at 0°C for 3 h. The solution was poured into ice water, the solid formed were filtered, washed by cold water, and dried to yield 1.2 g (92percent) of white solids. M. P. 122 C. LH NMR (DMSO-d6) : 7.60 (dt, J= 2.9, 8.5 Hz, 1H), 7.71 (DD, J= 2.9, 8.6 Hz, 1H), 8.13 (dd, J= 4. 8, 8. 8 Hz, 1H). EIMS M/Z 186 (M+1).3-Fluorobenzoic acid (1 g, 7.13 mmol) was dissolved in concentrated H3-Fluorobenzoic acid (1 g, 7.13 mmol) was dissolved in concentrated HStep 2): Conc. HNO
Computed Properties
Molecular Weight:185.11
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:185.01243577
Monoisotopic Mass:185.01243577
Topological Polar Surface Area:83.1
Heavy Atom Count:13
Complexity:227
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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