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| CAS No.: | 52178-50-4 |
|---|---|
| Name: | Methyl 3-formylbenzoate |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C9H8O3 |
| Molecular Weight: | 164.161 |
| Synonyms: | Isophthalaldehydicacid, methyl ester (6CI,7CI);3-(Methoxycarbonyl)benzaldehyde;3-Carbomethoxybenzaldehyde;3-Formylbenzoic acid methyl ester;m-(Methoxycarbonyl)benzaldehyde; |
| EINECS: | 629-015-6 |
| Density: | 1.181 g/cm3 |
| Melting Point: | 48-52 °C |
| Boiling Point: | 272.8 °C at 760 mmHg |
| Flash Point: | 118.2 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36/37/39-26 |
| PSA: | 43.37000 |
| LogP: | 1.28570 |
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Specification
This chemical is called Methyl 3-formylbenzoate, and its CAS registry number is 52178-50-4. With the molecular formula of C9H8O3, its product categories are Aromatic Aldehydes & Derivatives (substituted). In addition, keep this chemical in the cool and dry place where the room should be ventilated.
Other characteristics of the Methyl 3-formylbenzoate can be summarised as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.3; (6)ACD/BCF (pH 7.4): 16.3; (7)ACD/KOC (pH 5.5): 256.63; (8)ACD/KOC (pH 7.4): 256.63; (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: 1.557; (14)Molar Refractivity: 44.77 cm3; (15)Molar Volume: 138.9 cm3; (16)Polarizability: 17.75×10-24cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.181 g/cm3; (19)Flash Point: 118.2 °C; (20)Enthalpy of Vaporization: 51.11 kJ/mol; (21)Boiling Point: 272.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00596 mmHg at 25°C.
Uses of this chemical: The Methyl 3-formylbenzoate could react with 1-bromo-4-methoxy-benzene, and obtain the 3-[hydroxy-(4-methoxy-phenyl)-methyl]-benzoic acid methyl ester. This reaction needs the reagent of NiBr2(dppe), Zn, and the solvent of tetrahydrofuran. The yield is 75 %. In addition, this reaction should be taken for 24 hours at the temperature of 75 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. 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(OC)c1cccc(C=O)c1
2.InChI: InChI=1/C9H8O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-6H,1H3
3.InChIKey: UVSBCUAQEZINCQ-UHFFFAOYAT