3-Iodo-4-methylbenzoic acid
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3-Iodo-4-methylbenzoic acid
structure -
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CAS No:
82998-57-0
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Formula:
C8H7IO2
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Chemical Name:
3-Iodo-4-methylbenzoic acid
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Synonyms:
Benzoic acid,3-iodo-4-methyl-;3-Iodo-4-methylbenzoic acid
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CAS No:
Characteristics
37.3
2.5
slightly brown solid.
1.9±0.1 g/cm3
208-210 °C @ Solvent: Ethanol
278.5°C (rough estimate)
168.6±24.6 °C
1.646
soluble in methanol.
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-37/39-24/25
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Iodo-4-methylbenzoic acid Use and Manufacturing
3-iodo-4-methylbenzoic acid. Methyl-3-Iodo-4-methylbenzoate (3 g, 109 mmol, 1 eq) dissolved in MeOH (30 ml) was added sodium hydroxide (1.3 g, 327 mmol, 3 eq) followed by the addition of water (15 ml). The above solution was stirred at room temperature for 14 h. The solution was concentrated under vacuum, and then added water. The pH of the reaction was bought to 3 using Cone. HCl. The solid obtained was filtered and dried under vacuum, Yield: 2.7 g (96 percent). Methyl-3-Iodo-4-methylbenzoate (3 g, 109 mmol, 1 eq) dissolved in MeOH (30 ml) was added sodium hydroxide (1.3 g, 327 mmol, 3 eq) followed by the addition of water (15 ml). The above solution was stirred at room temperature for 14 h. The solution was concentrated under vacuum, and then added water. The pH of the reaction was bought to 3 using Conc.HCl. The solid obtained was filtered and dried under vacuum. Yield: 2.7 g (96 percent).
Computed Properties
Molecular Weight:262.04
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:261.94908
Monoisotopic Mass:261.94908
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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