2-Fluoro-4-methylbenzaldehyde
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2-Fluoro-4-methylbenzaldehyde
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CAS No:
146137-80-6
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Formula:
C8H7FO
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Chemical Name:
2-Fluoro-4-methylbenzaldehyde
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Synonyms:
TIMTEC-BB SBB004048;BUTTPARK 35\02-15;METHYL 2-AMINOPYRAZINE-3-CARBOXYLATE;METHYL 3-AMINOPYRAZINE-2-CARBOXYLATE;2-FLUORO-4-METHYLBENZALDEHYDE;AKOS 90402;3-AMINOPYRAZINE-2-CARBOXYLIC ACID METHYL ESTER;2-fluoro-4-methybenzaldehyde
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CAS No:
2-Fluoro-4-methylbenzaldehyde Basic Attributes
138.14
138.048096
240-387-5
DTXSID80380958
2913000090
Characteristics
17.1
1.8
light yellow liqiud
1.136±0.06 g/cm3(Predicted)
169-172 °C(lit.)
202.1±20.0 °C(Predicted)
84.3±10.7 °C
1.524
Storeundernitrogen
0.00053mmHg at 25°C
Safety Information
3
36/37/38-52-36-22
22-24/25-26
Xi,Xn
Irritant/Store under nitrogen
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
|Warning|H302 (22.22%): Harmful if swallowed [Warning Acute toxicity, oral]|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, and P501|Aggregated GHS information provided by 9 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Fluoro-4-methylbenzaldehyde Use and Manufacturing
General procedure: To a solution of the aldehyde 1aev (1 eq.) in tert-butanol(9.0 ml/mmol) the diamine (1.1 eq.)was added and the solutionwasstirred at 70 C for 30 min K2CO3 (4 eq.) and I2 (1.25 eq.) was addedat 70 C and the mixture was stirred at this temperature for further3 h. The mixture was cooled down to rt and Na2S2O3 was addeduntil the iodine color almost disappear. The organic layer wasseparated and the solvent was removed in vacuo. The received solid was dissolved in water (7.5 ml/mmol) and 2 N NaOHaq was addeduntil pH 12e14. The aqueous layer was separated with CHCl3(3 3.75 ml/mmol), the combined organic layers were dried(Na2SO4) and the solvent was removed in vacuo. The product can beused without further purification.General procedure: A solution of anhydrous Cu(OAc)2 (1.8 mg, 0.01 mmol) andligand 7d (4.0 mg, 0.01 mmol) in MTBE (1 mL) in a 10mL test tubeequipped with a magnetic stirring bar was stirred at room temperaturefor 30 min. Next, 20 mL DABCO (5M dissolved in n-propanol)was added, followed by stirring for 5 min. After the aldehyde(0.2 mmol) was added to the reaction mixture, we stirred the mixture at 10 C for 2 min, and then 2-nitropropane (180 mL, 2 mmol) was added to the tube. The reaction was stirred at 10 Cand monitored by TLC. After the complete reaction, the chiral product was separated by flash column chromatography (PE/EA 9/1). Enantiomeric excesses were determined by HPLC chiralcolumn.
Computed Properties
Molecular Weight:138.14
XLogP3:1.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:138.048093005
Monoisotopic Mass:138.048093005
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Complexity:124
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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