4-Fluoro-2-methoxybenzonitrile
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4-Fluoro-2-methoxybenzonitrile
structure -
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CAS No:
191014-55-8
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Formula:
C8H6FNO
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Chemical Name:
4-Fluoro-2-methoxybenzonitrile
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Synonyms:
4-FLUORO-2-METHOXYBENZONITRILE;BUTTPARK 80\07-22;Benzonitrile, 4-fluoro-2-methoxy- (9CI);4-Fluoro-o-anisonitrile, 2-Cyano-5-fluoroanisole
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CAS No:
Characteristics
33
2.5
1.18±0.1 g/cm3(Predicted)
75 °C
239.2±20.0 °C(Predicted)
98.5±21.8 °C
1.505
0.0405mmHg at 25°C
Safety Information
6.1
3276
20/21/22-36/37/38
23-36/37/39
Xi
Irritant
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, P501
H301+H311+H331
|Danger|H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|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 8 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Fluoro-2-methoxybenzonitrile Use and Manufacturing
To a solution of intermediate 126, 1-bromo-4-fluoro-2-methoxybenzene (9.0 g) in N-methylpyrrolidone (100 mL, Sure Seal; Aldrich) was added CuCN (6.6 g, 73.7 mmol, 1.8 eq.; Aldrich), and the mixture stirred at 180 C. under anhydrous nitrogen for 5.5 hrs. After cooling, 14percent aqueous NH4OH (330 mL) was added and stirring continued for 45 min at room temperature. The mixture was extracted with ether (100 mLx3), and the combined extracts washed sequentially with dilute aqueous NH4OH, dilute HCl and brine, then dried (MgSO4), and concentrated to provide the title compound (5.2 g, Yield 85percent in 2 steps) as a white solid: 1H NMR (CDCl3, 500 MHz) ' ppm: 3.91 (3H, s, OMe), 6.69 (1H, dd, J=2.3 Hz, J=10.5 Hz, Ar-H), 6.72 (1H, dt, J=2.5 Hz, J=J=8.0 Hz, Ar-H), 7.55 (1H, dd, J=6.5 Hz, J=8.5 Hz, Ar-H); 13C NMR (CDCl3, 125.8 Hz) ' ppm: 56.49, 98.16, 100.06, 100.27, 108.31, 108.50, 115.83 135.37, 135.46, 163.25, 163.34 165.47, 167.50. An analytical sample was obtained by trituration with ether: Anal. calcd for C8H6FNO: C, 63.57; H, 4.00; N, 9.26; found: C, 63.36; H, 3.91; N, 9.16.(S)-4-bromo-2, 3-dihydro-1H-inden-1-amine (1.0 g, 4.7 mmol), 2-Methoxy-4-(3-methylphenoxy)benzoic Acid (18k) was prepared by heating a mixture of m-cresol (0.64 mL, 6.1 mmol), KOH (386 mg, 5.8 mmol), and To a solution of 1-bromo-4-fluoro-2-methoxybenzene (25 g, 0.12 mol) in250 mL of DMF was added Zn(CN)2 (28.6 g, 0.240 mol) and Pd(PPh3)4 (7.05 g, 6.10 mmol) at one portion and thereaction was charged with Ar and heated to 100 C for 10 hours. Then the reaction was poured into 1L of EtOAcand filtered through a kieselguhr pad. The filtrate was washed with water, brine, dried and concentrated to solid, which was purified by silica gel column to give A mixture of A solution of (S)-3-(l-aminoethyl)-6-chloroquinolin-2(lH)-one hydrochloride II-l (201 mg, 0.776 mmol) and
Computed Properties
Molecular Weight:151.14
XLogP3:2.5
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:151.043341977
Monoisotopic Mass:151.043341977
Topological Polar Surface Area:33
Heavy Atom Count:11
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Business licensedTrader Supplier of pharmaceutical intermediates,excipients,plant extracts,food additives,CDMO,fine cheimcals,Octadecanedioic acid,Eicosanedioic AcidInquiryCAS No.: 191014-55-8Grade: Pharmaceutical GradeContent: 99%
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