5-Amino-3-fluorobenzonitrile
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5-Amino-3-fluorobenzonitrile
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CAS No:
210992-28-2
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Formula:
C7H5FN2
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Chemical Name:
5-Amino-3-fluorobenzonitrile
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Synonyms:
5-AMINO-3-FLUOROBENZONITRILE;5-CYANO-3-FLUOROANILINE;5-Cyano-3-fluoroaniline 98%;5-Amino-3-fluorobenzonitrile 98%;3-Cyano-5-fluoroaniline;3-Fluoro-5-aminobenzonitrile;5-Amino-3-fluorobenzonitrile ,95%;3-Amino-5-fluorobenzonitrile 98%
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CAS No:
Characteristics
49.8
1.1
1.3±0.1 g/cm3
105-107°C
288.6°C at 760 mmHg
128.3±21.8 °C
1.560
0.48mmHg at 25°C
Safety Information
IRRITANT
3439
36/37/38
26-36
T,Xi
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
|Danger|H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Amino-3-fluorobenzonitrile Use and Manufacturing
3-amino-5-fluorobenzonitrile; To a slurry of 3-fluoro-5-nitro-benzonitrile (J. Antibiot. 1994, 1456-1465) (0.20 g) in 2- propanol (4 mL) and conc. aq. HCl (2 mL) was added tin (II) chloride dihydrate (1.1 g). The mixture was refluxed for 1 h, then cooled and concentrated. The residue was suspended in water and basified with 1 N NaOH solution. The product was taken up in CH2C12 (125 mL), washed with brine (50 mL), dried (Na2SO4), filtered and concentrated to give 0.16 g of the title compound as a white solid.3-Fluoro-5- [5- (5-fluoropyridin-2-yl)-2H-tetrazol-2-yl] benzonitrile; A diazonium chloride solution was prepared from 3-Amino-5-fluorobenzonitrile (0.41g, 3mmol) and anhydrous pyridine (0.36g, 4.5mmol) were dissolved in anhydrous methylene chloride (45mL). Phenyl chloroformate (0.70g, 4.5mmol) was added dropwise at 0C. The reaction was stirred under argon at room temperature for 4h. The resulting solution was washed with consecutively with 1mol/L aqueous hydrochloride, water and brine, dried over anhydrous sodium sulfate, and evaporated in vacuo to deliver phenyl (3-cyano-5-fluorophenyl)carbamate (E-4) as white solid in quantitative yield and used as it without further purification.
Computed Properties
Molecular Weight:136.13
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:136.04367633
Monoisotopic Mass:136.04367633
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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