5-Chloro-2-fluorobenzoic acid
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5-Chloro-2-fluorobenzoic acid
structure -
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CAS No:
394-30-9
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Formula:
C7H4ClFO2
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Chemical Name:
5-Chloro-2-fluorobenzoic acid
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Synonyms:
Benzoic acid,5-chloro-2-fluoro-;5-Chloro-2-fluorobenzoic acid;2-Fluoro-5-chlorobenzoic acid
- Categories:
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CAS No:
Characteristics
37.3
2.3
white crystal
1.5±0.1 g/cm3
168 °C
274.7°C at 760 mmHg
120.0±21.8 °C
1.558
Refrigerator
Safety Information
IRRITANT
NONH for all modes of transport
3
36-37/38-36/37/38-20/21/22
22-24/25-37-26-36
Xi,Xn
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Chloro-2-fluorobenzoic acid Use and Manufacturing
General procedure: An equimolar amount of 2-aminobenzenethiol (3a) and substituted benzoic acid (3b) was added to 15 g of polyphosphoric acid and refluxed for 4h at 220C. The reaction mixture was cooled and poured into ice-cold 10% sodium carbonate solution. The precipitate (3c) was filtered and recrystallized from methanol (90%). 0.01 mol of 3c and 0.01 mol of diethanolamine were dissolved in 25 ml of pyridine and refluxed for 4 h, cooled and poured into cold water. The mixture was filtered after 1 h and the precipitate recrystallized from methanol to get 3d. 0.01 mol of 3d was refluxed with 0.03 mol of thionyl chloride for 4 h. The excess of thionyl chloride was removed by distilling with benzene. After distillation, the residues (B9-B11) were collected, washed with cold water and recrystallized from ethanol (Fig. 3, Scheme 3).
Used as pharmaceutical intermediate
Benzoic acid, 5-chloro-2-fluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Computed Properties
Molecular Weight:174.55
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:173.9883852
Monoisotopic Mass:173.9883852
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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