| Identification | Back Directory | [Name]
METHYL 4-IODOSALICYLATE | [CAS]
18179-39-0 | [Synonyms]
Methyl4-Iodosilicylate
Methyl4-Iodosalicylate>
Methyl 4-iodosalicylate 97%
4-Iodosalicylic Acid Methyl Ester
2-Hydroxy-4-iodobenzoic Acid Methyl Ester
Benzoic acid, 2-hydroxy-4-iodo-, methyl ester
Methyl 4-iodosalicylate, 5-Iodo-2-(methoxycarbonyl)phenol
Methyl 2-Hydroxy-4-iodobenzoate
4-Iodosalicylic Acid Methyl Ester
2-Hydroxy-4-iodobenzoic Acid Methyl Ester | [Molecular Formula]
C7H7IO2Si | [MDL Number]
MFCD06797864 | [MOL File]
18179-39-0.mol | [Molecular Weight]
278.119 |
| Chemical Properties | Back Directory | [Melting point ]
69-73 °C
| [Boiling point ]
309.7±32.0 °C(Predicted) | [density ]
1.880±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Inert atmosphere,Room temperature | [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
powder to crystal | [pka]
8.91±0.10(Predicted) | [color ]
White to Gray to Brown | [Sensitive ]
Light Sensitive | [InChIKey]
WUFUURSWOJROKY-UHFFFAOYSA-N |
| Safety Data | Back Directory | [Hazard Codes ]
T | [Risk Statements ]
25 | [Safety Statements ]
45 | [RIDADR ]
UN 2811 6.1/PG 3
| [WGK Germany ]
3
| [F ]
8 | [Hazard Note ]
Toxic | [PackingGroup ]
III | [HS Code ]
2918290090 |
| Questions And Answer | Back Directory | [Structure]
2-hydroxy-4-iodobenzoic acid methyl ester (methyl 4-iodosalicylate, C8H7IO3) allows for an effective way of incorporating the methyl salicylates within larger organic molecules, using such methodologies as McClure protocols, which take advantage of the iodine atom at the 4-position of the aromatic ring for the formation of carbon-carbon bonds. The iodine atom is also capable of forming supramolecular synthons, which may be useful for crystal engineering. At 90 K, the methyl 4-iodosalicylat displays monoclinic (P21/c) symmetry with one molecule in the asymmetric unit. Intermolecular hydrogen bonding interactions occur between the hydroxy groups of one molecule and the carbonyl oxygen atom of the methyl ester of an adjacent molecule to form a centrosymmetric dimeric pair with H⋯O = 2.53 (4) Å. An O3—H3⋯O2 intramolecular hydrogen bond also exists with an H⋯O distance of 2.05 (4) Å. The C5⋯C8 [3.326 (3) Å] and O3⋯H1C (2.51 Å) interactions provide only short contacts between the stacks of offset (102) parallel sheets, which make up the crystal. These sheets, in turn, contain the inversion-generated hydrogen-bonded dimers. The non-hydrogen atoms of the molecule are essentially coplanar with no displacement from the mean molecular plane greater than 0.132 Å.
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