4-Nitrobenzyl hydrogen malonate
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4-Nitrobenzyl hydrogen malonate
structure -
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CAS No:
77359-11-6
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Formula:
C10H9NO6
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Chemical Name:
4-Nitrobenzyl hydrogen malonate
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CAS No:
Characteristics
109
1.4
White to Slight yellow Powder
1.4±0.1 g/cm3
109 °C
455.8°C at 760 mmHg
229.5±24.6 °C
1.580
Safety Information
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R36/37/38:Irritating to eyes, respiratory system and skin .
S26-S36/37/39
Xi
P201, P202, P281, P308+P313, P405, P501
H341
|Warning|H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]|P201, P202, P281, P308+P313, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
4-Nitrobenzyl hydrogen malonate Use and Manufacturing
To a flame dried 150 mL pressure tube under argon was added Meldrum’s acid (5.00 g, 34.7 mmol) and anhydrous MeCN (40 mL). To the resulting solution was added p-nitrobenzyl alcohol (5.58 g, 36.4 mmol), the tube was tightly capped, and refluxed overnight. The reaction was concentrated under reduced pressure and purified with column chromatography (55/45 hexanes/EtOAc) to give 16a (6.86 g, 27.1 mmol) as an off-white solid in 83percent yield. A small crop of this material (1.00 g) was recrystallized from t-butanol/hexanes to give 16a (225 mg, 0.889 mmol) as a white solid.EXAMPLE 6 a)
Computed Properties
Molecular Weight:239.18
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:239.04298701
Monoisotopic Mass:239.04298701
Topological Polar Surface Area:109
Heavy Atom Count:17
Complexity:302
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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