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| CAS No.: | 610-97-9 |
|---|---|
| Name: | Benzoicacid, 2-iodo-, methyl ester |
| Molecular Structure: | |
 |
|
| Formula: | C8H7IO2 |
| Molecular Weight: | 262.05 . |
| Synonyms: | Benzoicacid, o-iodo-, methyl ester (6CI,7CI,8CI);2-Iodobenzoic acid methyl ester;Methyl o-iodobenzoate;NSC 34638; |
| EINECS: | 210-243-6 |
| Density: | 1.753 g/cm3 |
| Melting Point: | 64 °C |
| Boiling Point: | 258.8 °C at 760 mmHg |
| Flash Point: | 110.3 °C |
| Solubility: | insoluble in water |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25 |
| Transport Information: | |
| PSA: | 26.30000 |
| LogP: | 2.07780 |
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The IUPAC name of this product is methyl 2-iodobenzoate. With the CAS registry number 610-97-9, it is also named as Benzoic acid, 2-iodo-, methyl ester; AI3-11097; NSC 34638. The product's categories are aromatic esters, acids & esters, iodine compounds, carbonyl compounds and esters.
The Methyl 2-iodobenzoate is clear yellow liquid which is sensitive to light. This chemical must be stored in tightly sealed containers in a cool place. It is irritating to eyes, respiratory system and skin. So people should avoid contact with skin and 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 suitable protective clothing.
The Methyl 2-iodobenzoate is a starting material for the preparation of iodosobenzoate, useful oxidants (such as 2-Iodoxybenzoic acid) which performs the synthesis of carbonyl compounds from primary/secondary alcohols and unsaturated carbonyl compounds from carbonyl compounds.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 70.9; (6)ACD/BCF (pH 7.4): 70.9; (7)ACD/KOC (pH 5.5): 735; (8)ACD/KOC (pH 7.4): 735; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 50.93 cm3; (14)Molar Volume: 149.3 cm3; (15)Polarizability: 20.19×10-24 cm3; (16)Surface Tension: 45.3 dyne/cm; (17)Enthalpy of Vaporization: 49.64 kJ/mol; (18)Vapour Pressure: 0.0134 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 261.949072; (21)MonoIsotopic Mass: 261.949072; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 11.
People can use the following data to convert to the molecule structure. SMILES: O=C(OC)c1ccccc1I; InChI: InChI=1/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3; InChIKey: BXXLTVBTDZXPTN-UHFFFAOYAN. Methyl 2-iodobenzoate has many suppliers, such as BenzChem Co., Ltd., Changzhou Ilhang Fine Chemical Co., Ltd. and Changzhou Xixialong International Co., Ltd..
