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| CAS No.: | 90347-66-3 |
|---|---|
| Name: | METHYL 3-IODO-4-METHYLBENZOATE |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C9H9IO2 |
| Molecular Weight: | 276.074 |
| Synonyms: | p-Toluicacid, 3-iodo-, methyl ester (7CI);3-Iodo-4-methylbenzoic acid methyl ester;Methyl 3-iodo-4-methylbenzoate; |
| Density: | 1.666g/cm3 |
| Melting Point: | 93-95°C |
| Boiling Point: | 302.9 °C at 760 mmHg |
| Flash Point: | 137 °C |
| Solubility: | Not miscible or difficult to mix with water. |
| Hazard Symbols: |
 Xi
|
| PSA: | 26.30000 |
| LogP: | 2.38620 |
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Specification
The Methyl 3-iodo-4-methylbenzoate, with CAS registry number 90347-66-3, belongs to the following product categories: (1)Aromatic Esters; (2)Miscellaneous; (3)Acids & Esters; (4)Iodine Compounds; (5)Benzenes. Its systematic name and its IUPAC name are the same, which is methyl 3-iodo-4-methyl-benzoate. This chemical should be stored in cool, dry place.
Physical properties of Methyl 3-iodo-4-methylbenzoate: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.77; (4)ACD/LogD (pH 7.4): 3.77; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.588; (10)Molar Refractivity: 55.75 cm3; (11)Molar Volume: 165.6 cm3; (12)Polarizability: 22.1×10-24cm3; (13)Surface Tension: 43.4 dyne/cm; (14)Enthalpy of Vaporization: 54.32 kJ/mol; (15)Vapour Pressure: 0.000961 mmHg at 25°C.
Uses of Methyl 3-iodo-4-methylbenzoate: it can be used to produce 3-iodo-4-methyl-benzoic acid methyl ester. This rection will need reagent SOCl2. The reaction time is 1.5 hour(s) with reaction temperature of -30 - 40 ℃. The yield is about 98%.
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You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1I)C(=O)OC
(2)InChI: InChI=1/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
(3)InChIKey: NKMHAOTZPFVSPC-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3 CopyCopied
(5)Std. InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N