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CAS No.: | 58313-23-8 |
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Name: | ETHYL 3-IODOBENZOATE |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C9H9IO2 |
Molecular Weight: | 276.074 |
Synonyms: | Benzoicacid, m-iodo-, ethyl ester (6CI,7CI);3-(Ethoxycarbonyl)iodobenzene;3-(Ethoxycarbonyl)phenyl iodide;3-Iodobenzoic acid ethyl ester;Ethyl3-iodobenzoate;Ethyl m-iodobenzoate; |
Density: | 1.664 g/cm3 |
Boiling Point: | 299.3 °C at 760 mmHg |
Flash Point: | 134.8 °C |
Solubility: | Not miscible in water. |
Appearance: | clear yellow liquid |
Hazard Symbols: | Xi,C |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 26.30000 |
LogP: | 2.46790 |
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This chemical is called Ethyl 3-iodobenzoate, and its CAS registry number is 58313-23-8. With the molecular formula of C9H9IO2, its molecular weight is 276.07. Additionally, its product categories are Aromatic Esters; Acids & Esters; Iodine Compounds; C8 to C9; Carbonyl Compounds; Esters.
Other characteristics of the Ethyl 3-iodobenzoate can be summarised as followings: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 485.46; (6)ACD/BCF (pH 7.4): 485.46; (7)ACD/KOC (pH 5.5): 2913.1; (8)ACD/KOC (pH 7.4): 2913.1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 55.56 cm3; (15)Molar Volume: 165.9 cm3; (16)Polarizability: 22.02×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.664 g/cm3; (19)Flash Point: 134.8 °C; (20)Enthalpy of Vaporization: 53.93 kJ/mol; (21)Boiling Point: 299.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0012 mmHg at 25°C.
Production method of this chemical: The Ethyl 3-iodoben could be obtained by the reactants of 3-iodo-benzoic acid and ethanol. This reaction needs the reagent of HCl.
Uses of this chemical: The Ethyl 3-iodobenzoate could react with 4-chlorophenylzinc bromide, and obtain the 4'-chloro-biphenyl-3-carboxylic acid ethyl ester. This reaction needs the catalyst of Pd(dba)2, (4-F13C6-C6H4)3P, and the solvent of toluene, various solvent(s). The yield is 97 %. In addition, this reaction should be taken at the temperature of 60 °C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1cc(I)ccc1
2.InChI: InChI=1/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
3.InChIKey: POGCXCWRMMXDAQ-UHFFFAOYAQ