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| CAS No.: | 68507-19-7 |
|---|---|
| Name: | 3-Iodo-4-methoxybenzoic acid |
| Article Data: | 20 |
| Molecular Structure: | |
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|
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| Formula: | C8H7IO3 |
| Molecular Weight: | 278.046 |
| Synonyms: | p-Anisicacid, 3-iodo- (7CI);3-Iodo-4-methoxybenzoic acid;3-Iodo-p-anisic acid; |
| Density: | 1.878 g/cm3 |
| Melting Point: | 245-248°C |
| Boiling Point: | 359.9 °C at 760 mmHg |
| Flash Point: | 171.5 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.53000 |
| LogP: | 1.99800 |
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Specification
The 3-Iodo-4-methoxybenzoic acid with the CAS number 68507-19-7 is also called Benzoic acid,3-iodo-4-methoxy-. Its molecular formula is C8H7IO3. This chemical belongs to the following product categories: (1)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic acid; (2)API intermediates; (3)Acids & Esters; (4)Anisoles, Alkyloxy Compounds & Phenylacetates; (5)Iodine Compounds.
The properties of the chemical are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 7.54; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 59.57; (8)ACD/KOC (pH 7.4): 1.8; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 52.76 cm3; (15)Molar Volume: 148 cm3; (16)Polarizability: 20.91×10-24cm3; (17)Surface Tension: 54.2 dyne/cm; (18)Enthalpy of Vaporization: 63.89 kJ/mol; (19)Vapour Pressure: 8.3×10-6 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-methoxy-benzoic acid. This reaction needs reagent iodic acid and iodine at temperature of 145 - 150°C.
Uses: This chemical can prepare 3-Jod-p-anisoylchlorid. This reaction needs reagent PCl5 and solvent CHCl3.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(ccc1OC)C(=O)O
(2)InChI: InChI=1/C8H7IO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: HNJSYSWRPCCSQI-UHFFFAOYAW