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| CAS No.: | 15126-06-4 |
|---|---|
| Name: | METHYL 4-HYDROXY-3-IODOBENZOATE |
| Article Data: | 31 |
| Molecular Structure: | |
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|
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| Formula: | C8H7IO3 |
| Molecular Weight: | 278.046 |
| Synonyms: | 4-Hydroxy-3-iodobenzoicacid methyl ester;Methyl 3-iodo-4-hydroxybenzoate; |
| Density: | 1.88 g/cm3 |
| Melting Point: | 155-159 °C |
| Boiling Point: | 292.7 °C at 760 mmHg |
| Flash Point: | 130.8 °C |
| Appearance: | solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 46.53000 |
| LogP: | 1.78340 |
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Specification
The IUPAC name of Benzoic acid,4-hydroxy-3-iodo-, methyl ester is methyl 4-hydroxy-3-iodobenzoate. With the CAS registry number 15126-06-4, it is also named as 4-Hydroxy-3-iodo-benzoic acid methyl ester. The product's categories are C8 to C9; Carbonyl Compounds; Esters. It is sold which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 131.02; (6)ACD/BCF (pH 7.4): 33.16; (7)ACD/KOC (pH 5.5): 1128.4; (8)ACD/KOC (pH 7.4): 285.59; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 52.81 cm3; (14)Molar Volume: 147.8 cm3; (15)Polarizability: 20.93×10-24 cm3; (16)Surface Tension: 55 dyne/cm; (17)Enthalpy of Vaporization: 55.35 kJ/mol; (18)Vapour Pressure: 0.00103 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 5; (21)Exact Mass: 277.943987; (22)MonoIsotopic Mass: 277.943987; (23)Topological Polar Surface Area: 46.5; (24)Heavy Atom Count: 12; (25)Complexity: 172.
Preparation of Benzoic acid,4-hydroxy-3-iodo-, methyl ester: It can be obtained by 4-hydroxy-benzoic acid methyl ester. This reaction needs reagent iodine monochloride and AcOH at temperature of 65 °C. The yield is 44%.
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Uses of Benzoic acid,4-hydroxy-3-iodo-, methyl ester: It can react with hydrogen cyanide; copper(1+) salt to get 3-cyano-4-hydroxy-benzoic acid methyl ester. This reaction needs solvent dimethylformamide by heating. The reaction time is 2 hours. The yield is 37%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it has risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear eye / face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Ic1cc(C(=O)OC)ccc1O
2. InChI:InChI=1/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
3. InChIKey:PXNOLLHARLSLHY-UHFFFAOYAL