5-Chloro-2-nitrobenzoic acid
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5-Chloro-2-nitrobenzoic acid
structure -
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CAS No:
2516-95-2
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Formula:
C7H4ClNO4
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Chemical Name:
5-Chloro-2-nitrobenzoic acid
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Synonyms:
Benzoic acid,5-chloro-2-nitro-;5-Chloro-2-nitrobenzoic acid;2-Nitro-5-chlorobenzoic acid;3-Chloro-6-nitrobenzoic acid;6-Nitro-3-chlorobenzoic acid;NSC 59735
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CAS No:
5-Chloro-2-nitrobenzoic acid Basic Attributes
201.56
201.56
219-738-1
59735
DTXSID4062484
2916399090
Characteristics
83.1
2.1
Yellow to greenish crystalline powder
1.6±0.1 g/cm3
138-140 °C
362°C at 760 mmHg
172.8±23.7 °C
1.628
SLIGHTLY SOLUBLE
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
7.1E-06mmHg at 25°C
Safety Information
Ⅲ
3077
3
9
S22-S24/25-S61-S60-S36/37/39-S26
Xi:Irritant
Stable at room temperature in closed containers under normal storage and handling conditions.
P261-P273-P280-P305 + P351 + P338
H302-H315-H318-H335-H400
|Danger|H302 (82%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 50 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Chloro-2-nitrobenzoic acid Use and Manufacturing
General procedure: To a Schlenk tube were added Fe(NO3)3·9H2O (40.6 mg, 0.1 mmol), TEMPO (15.8 mg, 0.1 mmol), KCl (7.5 mg, 0.1 mmol), 1a (108.5 mg, 1.0 mmol), and DCE (4.0 mL) sequentially under an atmosphere of oxygen (gas bag, commercial size: 2 L, which could be expanded to 5 L). The mixture was then stirred at 25 °C until completion of the reaction as monitored by TLC (petroleum ether/EtOAc = 5:1) (48h). The crude reaction mixture was filtered through a short column of silica gel (height: 2 cm, diameter: 3 cm) eluting with Et2O (3 × 25 mL). After evaporation, the residue was purified by chromatography on silica gel [petroleum ether/EtOAc = 15:1 (500 mL) to 2:1 (300 mL)] to afford benzoic acid (2a)General procedure: To a Schlenk tube were added Fe(NO3)3·9H2O (40.6 mg, 0.1 mmol), TEMPO (15.8 mg, 0.1 mmol), KCl (7.5 mg, 0.1 mmol), 1a (108.5 mg, 1.0 mmol), and DCE (4.0 mL) sequentially under an atmosphere of oxygen (gas bag, commercial size: 2 L, which could be expanded to 5 L). The mixture was then stirred at 25 °C until completion of the reaction as monitored by TLC (petroleum ether/EtOAc = 5:1) (48h). The crude reaction mixture was filtered through a short column of silica gel (height: 2 cm, diameter: 3 cm) eluting with Et2O (3 × 25 mL). After evaporation, the residue was purified by chromatography on silica gel [petroleum ether/EtOAc = 15:1 (500 mL) to 2:1 (300 mL)] to afford benzoic acid (2a)
Benzoic acid, 5-chloro-2-nitro-: ACTIVE
Computed Properties
Molecular Weight:201.56
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:200.9828853
Monoisotopic Mass:200.9828853
Topological Polar Surface Area:83.1
Heavy Atom Count:13
Complexity:227
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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