METHYL3-IODO-4-METHYLBENZOATE
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METHYL3-IODO-4-METHYLBENZOATE
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CAS No:
90347-66-3
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Formula:
C9H9IO2
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Chemical Name:
METHYL3-IODO-4-METHYLBENZOATE
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Synonyms:
METHYL 3-IODO-4-METH;METHYL 3-IODO-4-METHYLBENZOATE;3-IODO-4-METHYLBENZOIC ACID METHYL ESTER;2-Iodo-4-(methoxycarbonyl)toluene, Methyl 3-iodo-p-toluate
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CAS No:
Characteristics
26.3
2.8
1.7±0.1 g/cm3
93-95ºC
302.9°C at 760 mmHg
137.0±24.6 °C
1.588
Not miscible or difficult to mix with water.
Safety Information
Xi: Irritant;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|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 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
METHYL3-IODO-4-METHYLBENZOATE Use and Manufacturing
Compound 5.3. Methyl 3-iodo-4-methylbenzoate. To a solution of 3-iodo-4- methylbenzoic acid (28.0 g, 0.107 mol) in MeOH (300 mL) at 0 °C was carefully added concentrated H2SO4 (30 mL). The mixture was heated at 60 °C overnight, then cooled and the solvent removed under reduced pressure. The residue was carefully poured onto ice- water (200 mL) and the mixture was extracted with EtOAc (500 mL). The organics was washed with water (100 mL), saturated NaHC0Compound 5.3. Methyl 3-iodo-4-methylbenzoate. a) Methyl 3-iodo-4-methylbenzoate A suspension of 3-iodo-4-methylbenzoic acid (15.00 g, 60.00 mmol) and a 4M solution of hydrochloric acid in dioxane (20.00 mL, 80.0 mmol) in methanol (20 mL) was heated in a sealed tube at 80 °C with stirring. After stirring for 3 days, the mixture was cooled and ethyl acetate and saturated aqueous potassium carbonate solution were added. The organic layer was washed with brine, dried (MgSOINTERMEDIATE 8; [2-methyl-5-(5-methyl-1 , 3, 4-oxadiaz -2-yl)phenyl]boronic acid; a) Methyl 3-iodo-4-methylbenzoate; A suspension of 3-iodo-4-methylbenzoic acid (15.00 g, 60.00 mmol) and a 4M solution of hydrochloric acid in dioxane (20.00 mL, 80.0 mmol) in methanol (20 mL) was heated in a sealed tube at 80 °C with stirring. After stirring for 3 days, the mixture was cooled and ethyl acetate and saturated aqueous potassium carbonate solution were added. The organic layer was washed with brine, dried (MgS0
Computed Properties
Molecular Weight:276.07
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:275.96473
Monoisotopic Mass:275.96473
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:170
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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