ETHYL 3-IODOBENZOATE
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ETHYL 3-IODOBENZOATE
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CAS No:
58313-23-8
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Formula:
C9H9IO2
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Chemical Name:
ETHYL 3-IODOBENZOATE
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Synonyms:
RARECHEM AL BI 0709;3-IODOBENZOIC ACID ETHYL ESTER;ETHYL 3-IODOBENZOATE;ETHYL M-IODOBENZOATE;Benzoic acid, 3-iodo-, ethyl ester;Ethyl3-iodobenzoate,99%;m-Iodobenzoic acid ethyl ester;Ethyl 3-iodobenzoate,98%
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CAS No:
Characteristics
26.3
3.8
Yellowish liquid.
1.7±0.1 g/cm3
272 °C(lit.)
>230 °F
1.585
Not miscible in water.
Safety Information
IRRITANT, LIGHT SENSITIVE
NONH for all modes of transport
3
36/37/38
26-36
Xi,C
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (97.78%): 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 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
ETHYL 3-IODOBENZOATE Use and Manufacturing
To a 250 mL round-bottom flask in a 0 °C ice bath was added 3-iodobenzoic acid (10 g, 40 mmol), EDCI (8.5 g, 44 mmol), DCM (80 mL) and allowed to stir for 10 min. To the stirred solution was added DMAP (500 mg, 4 mmol), ethanol (2.9 mL) and allowed to stir overnight. Disappearance of SM was monitored by HPLC and TLC. Reaction mixture was diluted with 1 N HCI, extracted with EtOAc, dried with magnesium sulfate, and concentrated in vacuo. Required column chromotography (10: 1 Hex/EtOAc) to isolate product.To a 250 mL round-bottom flask in a 0 °C ice bath was added 3-iodobenzoic acid (10 g, 40 mmol), EDCI (8.5 g, 44 mmol), DCM (80 mL) and allowed to stir for 10 min. To the stirred solution was added DMAP (500 mg, 4 mmol), ethanol (2.9 mL) and allowed to stir overnight. Disappearance of SM was monitored by HPLC and TLC. Reaction mixture was diluted with 1 N HCI, extracted with EtOAc, dried with magnisium sulfate, and concentrated in vacuo. Required column chromotography (10: 1 Hex/EtOAc) to isolate product.
Computed Properties
Molecular Weight:276.07
XLogP3:3.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:275.96473
Monoisotopic Mass:275.96473
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:159
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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