3-(3-PYRIDINYL)BENZOICACID
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3-(3-PYRIDINYL)BENZOICACID
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CAS No:
4385-77-7
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Formula:
C12H9NO2
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Chemical Name:
3-(3-PYRIDINYL)BENZOICACID
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Synonyms:
AKOSBAR-0408;3-PYRID-3-YLBENZOICACID;3-(3'-PYRIDYL)BENZOICACID;3-PYRIDIN-3-YL-BENZOICACID;3-(3-PYRIDINYL)BENZOICACID;3-(3-Carboxyphenyl)pyridine;Benzoicacid,3-(3-pyridinyl)-;3-(3'-Pyridyl)benzoicacid,97%;3-(Pyridin-3-yl)benzoicacid95%;3-Pyridin-3-yl-benzoicacid,97%
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CAS No:
Safety Information
22
22-26-36/37/39
Xi: Irritant;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(3-PYRIDINYL)BENZOICACID Use and Manufacturing
3-(pyridin-3-yl)benzoic acid; To a solution of 3-boronobenzoic acid (1.5 g, 9 mmol) and 3-bromopyridine (1.5 g, 9.9 mmol) in acetonitrile (40 mL) and water (40 mL), potassium carbonate (5.5 g, 40 mmol), Bis(triphenylphosphine)palladium(II) chloride (400 mg, 0.37 mmol) was added. The mixture was stirred under reflux overnight. Then the hot suspension was filtered and concentrated to half of the original volume and washed with dichloromethane. The aquatic phase was adjusted to pH=3 with hydrochloric acid (1 M) and filtrated, washed with water. The residue was dried in vacuum to obtain 1.5 g of 3-(pyridin-3-yl)benzoic acid. Yield: 83percent. LC-MS (ESI) m/z: 200 (M+1)
Computed Properties
Molecular Weight:199.20
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:199.063328530
Monoisotopic Mass:199.063328530
Topological Polar Surface Area:50.2
Heavy Atom Count:15
Complexity:230
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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