4-METHYL-2-NITROBENZOIC ACID97
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4-METHYL-2-NITROBENZOIC ACID97
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CAS No:
27329-27-7
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Formula:
C8H7NO4
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Chemical Name:
4-METHYL-2-NITROBENZOIC ACID97
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Synonyms:
4-METHYL-2-NITROBENZOIC ACID97;2-Nitro-p-toluic acid;NSC 80180;4-Methyl-2-nitrobenzoic acid 97%;Benzoic acid, 4-methyl-2-nitro-
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CAS No:
Safety Information
NONH for all modes of transport
3
22-43
37/39
Xn
P280
H302-H317
|Warning|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-METHYL-2-NITROBENZOIC ACID97 Use and Manufacturing
1, 4-dimethyl-2-nitrobenzene (907 mg, 6 mmol, 1.0 eq)Sodium hydroxide (1.8 g, 45.0 mmol, 7.5 eq)Was added to a 100 ml autoclave, 10 ml of 80percent (v / v) ethanol (8 ml of ethanol, 2 ml of water)After charging oxygen three times, Passing oxygen gas (pressure 1.8MPa), In the oil bath temperature control 65 for 24 hoursAfter the reaction was diluted with methanol, Neutral and PH = 2-3, The solvent was removed under reduced pressure, After adding ethyl acetate, the mixture was dried and filtered.Separated by chromatography, 1, 4-dimethyl-2-nitrobenzene recovered 129mg (0.85mmol), The conversion of 1, 4-dimethyl-2-nitrobenzene was 86percent4-methyl-2-nitrobenzoic acid was obtained811 mg (4.48 mmol) in 75percent yield
Computed Properties
Molecular Weight:181.15
XLogP3:2.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:181.03750770
Monoisotopic Mass:181.03750770
Topological Polar Surface Area:83.1
Heavy Atom Count:13
Complexity:223
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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