5-AMINO-3-BROMOBENZONITRILE
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5-AMINO-3-BROMOBENZONITRILE
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CAS No:
49674-16-0
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Formula:
C7H5BrN2
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Chemical Name:
5-AMINO-3-BROMOBENZONITRILE
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Synonyms:
5-AMINO-3-BROMOBENZONITRILE;3-AMINO-5-BROMOBENZONITRILE;Benzonitrile, 3-amino-5-bromo-;KSC497O3F;3-Amino-5-bromo-benzonitrile;SCHEMBL3509168;CTK3J7732;DTXSID30695746;ANW-50978;CK1043
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Safety Information
|Warning|H302 (100%): 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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
5-AMINO-3-BROMOBENZONITRILE Use and Manufacturing
A flask containing 3-bromo-5-nitrobenzonitrile (3 g, 13.2 mmol) in MeOH (100mL) was cooled in an ice-water bath. To the solution was added zinc (3.46 g, 52.9 mmol)and acetic acid (6.05 mL, 106 mmol). After a minute, an exotherm was observed. After 2 h, the reaction mixture was filtered through celite and the filtrate concentrated. The resulting residue was purified by silica gel chromatography using 0 to 50percent ethyl acetate in hexanes. The product containing fractions were combined and evaporated to give 3-amino-5-bromobenzonitrile (2.1 g, 81percent): HPLC: RT=0.80 mm (Waters Acquity UPLC BEH C18 1.7 um 2.0 x 50 mm, CH3CN/H20/0.05percentTFA, 1 mm gradient, wavelength=254nm); MS (ES): m/z= 196.9/198.9 79Br/8’Br [M+1f ‘H NMR (DMSOd6) & 7.06-7.09 (m, 1H), 7.04 (t, J2.0 Hz, 1H), 6.87 (dd, J=2.1, 1.4 Hz, 1H), 5.91 (s, 2H).To a stirring solution of 845 mg (3.72 mmol) of 3-bromo-5-nitrobenzonitrile in 5 rnL of THF and 5 rnL of EtOH was added 4.2 g (18.6 mmol) of SnCl
Computed Properties
Molecular Weight:197.03
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:195.96361
Monoisotopic Mass:195.96361
Topological Polar Surface Area:49.8
Heavy Atom Count:10
Complexity:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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