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| CAS No.: | 4122-56-9 |
|---|---|
| Name: | Methyl 2-formylbenzoate |
| Article Data: | 94 |
| Molecular Structure: | |
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| Formula: | C9H8O3 |
| Molecular Weight: | 164.161 |
| Synonyms: | Phthalaldehydicacid, methyl ester (6CI,7CI,8CI);2-(Methoxycarbonyl)benzaldehyde;2-Formylbenzoic acid methyl ester;Methyl o-formylbenzoate;o-(Methoxycarbonyl)benzaldehyde;o-Carbomethoxybenzaldehyde;o-Phthalaldehydicacid methyl ester; |
| Density: | 1.181 g/cm3 |
| Melting Point: | 50 °C |
| Boiling Point: | 280.039 °C at 760 mmHg |
| Flash Point: | 122.171 °C |
| Appearance: | pale yellow solid. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 43.37000 |
| LogP: | 1.28570 |
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Specification
This chemical is called Methyl 2-formylbenzoate, and its CAS registry number is 4122-56-9. With the molecular formula of C9H8O3, its molecular weight is 164.16. Additionally, its product categories are Aromatic Esters; Aromatic Building Blocks.
Other characteristics of the Methyl 2-formylbenzoate can be summarised as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.067; (4)ACD/LogD (pH 7.4): 1.067; (5)ACD/BCF (pH 5.5): 3.808; (6)ACD/BCF (pH 7.4): 3.808; (7)ACD/KOC (pH 5.5): 90.631; (8)ACD/KOC (pH 7.4): 90.631; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 44.779 cm3; (15)Molar Volume: 138.992 cm3; (16)Polarizability: 17.752×10-24cm3; (17)Surface Tension: 43.611 dyne/cm; (18)Density: 1.181 g/cm3; (19)Flash Point: 122.171 °C; (20)Enthalpy of Vaporization: 51.876 kJ/mol; (21)Boiling Point: 280.039 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
Uses of this chemical: The Methyl 2-formylbenzoate could react with propane-1,3-dithiol, and obtain the 2-[1,3]dithian-2-yl-benzoic acid methyl ester. This reaction needs the reagent of TsOH, and the solvent of benzene. The yield is 54 %. In addition, this reaction should be taken for 12 hours. The other condition is heating.
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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 to avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: COC(=O)c1ccccc1C=O
2.InChI: InChI=1/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3
3.InChIKey: YRMODRRGEUGHTF-UHFFFAOYAY