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| CAS No.: | 85614-43-3 |
|---|---|
| Name: | Methyl 5-allyl-3-methoxysalicylate |
| Article Data: | 3 |
| Molecular Structure: | |
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|
|
| Formula: | C12H14O4 |
| Molecular Weight: | 222.241 |
| Synonyms: | 5-allyl-2-hydroxy-3-methoxybenzoic acid methyl Ether;Benzoicacid, 2-hydroxy-3-methoxy-5-(2-propenyl)-, methyl ester (9CI);Methyl5-allyl-2-hydroxy-3-methoxybenzoate; |
| EINECS: | 287-929-7 |
| Density: | 1.144 g/cm3 |
| Melting Point: | 54-58 °C(lit.) |
| Boiling Point: | 324.1 °C at 760 mmHg |
| Flash Point: | 119.8 °C |
| Appearance: | WHITE TO LIGHT YELLOW POWDER, CRYSTALS,CRYSTALLINE POWDER AND/OR CHUNKS |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 55.76000 |
| LogP: | 1.91590 |
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Specification
This chemical is called Methyl 5-allyl-3-methoxysalicylate, and its CAS registry number is 85614-43-3. With the molecular formula of C12H14O4, its molecular weight is 222.24. Additionally, its product categories are Aromatic Esters; Organic Acids; (intermediate of alibendol); C12 to C63; Carbonyl Compounds; Esters.
Other characteristics of the Methyl 5-allyl-3-methoxysalicylate can be summarised as followings: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 98.94; (6)ACD/BCF (pH 7.4): 98.74; (7)ACD/KOC (pH 5.5): 933.02; (8)ACD/KOC (pH 7.4): 931.17; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 60.49 cm3; (15)Molar Volume: 194.1 cm3; (16)Polarizability: 23.98×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 119.8 °C; (20)Enthalpy of Vaporization: 58.86 kJ/mol; (21)Boiling Point: 324.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000133 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is harmful / 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(OC)c1cc(cc(OC)c1O)C\C=C
2.InChI: InChI=1/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3
3.InChIKey: LYSUGZLJKRSLHM-UHFFFAOYAS