3-Bromo-4-hydroxybenzonitrile
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3-Bromo-4-hydroxybenzonitrile
structure -
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CAS No:
2315-86-8
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Formula:
C7H4BrNO
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Chemical Name:
3-Bromo-4-hydroxybenzonitrile
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Synonyms:
Benzonitrile,3-bromo-4-hydroxy-;3-Bromo-4-hydroxybenzonitrile;2-Bromo-4-cyanophenol
- Categories:
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CAS No:
3-Bromo-4-hydroxybenzonitrile Basic Attributes
198.02
198.02
2207020
219-022-9
DTXSID90177735
2926909090
Characteristics
44
2.2
brown crystals or needles
1.8±0.1 g/cm3
153-154 °C
271.1°C at 760 mmHg
117.8±23.2 °C
1.656
0.00396mmHg at 25°C
Safety Information
III
6.1
3276
3
22
36/37
Xn
Harmful
P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P501
H302
|Warning|H302 (95.65%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Bromo-4-hydroxybenzonitrile Use and Manufacturing
3-Bromo-4-hydroxybenzonitrile (IV)4-Cyanophenol (III) (5.0 g, 0.042 mol) was dissolved in acetonitrile (50 mL), under a nitrogen atmosphere. The mixture was cooled to -15°C, and CFIntermediate 13-bromo-4-hydroxy benzonitrile preparationStep-1: Preparation of 3-bromo-4-hydroxy-benzonitrile (XVII)Into a 3L round bottomed flask formic acid(98percent, 0.7L) and 3-bromo-4-hydroxy- benzaldehyde (l OOg) were charged and stirred for 15 minutes. Sodium formate(59g) and hydroxylamine hydrochloride(38.4g) were charged and the reaction mixture was heated to 105 -1 10°C. Reaction mass was maintained at the same temperature for 5 hours and brought to room temperature. Water(2.3L) was added and the reaction mass was stirred for 2hours. Reaction mass was filtered and washed with water(500ml). Dried in tray drier at 60-65°CYield: 69g(70percent)Purity by HPLC: 97percentMelting range: 150-158°CStep-1: General procedure: To a solution of triphenylphosphine oxide (14 mg, 0.050 mmol) in either CHCl
Computed Properties
Molecular Weight:198.02
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:196.94763
Monoisotopic Mass:196.94763
Topological Polar Surface Area:44
Heavy Atom Count:10
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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