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| CAS No.: | 90-50-6 |
|---|---|
| Name: | 3,4,5-Trimethoxycinnamic acid |
| Article Data: | 92 |
| Molecular Structure: | |
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|
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| Formula: | C12H14O5 |
| Molecular Weight: | 238.24 |
| Synonyms: | 2-10-00-00354 (Beilstein Handbook Reference);3,4,5-Trimethoxyphenylacrylic acid;3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid;BRN 1537834;O-Methylsinapic acid;NSC 66175; |
| EINECS: | 201-999-8 |
| Density: | 1.209 g/cm3 |
| Melting Point: | 125-127 °C(lit.) |
| Boiling Point: | 396.4 °C at 760 mmHg |
| Flash Point: | 151.5 °C |
| Appearance: | white to cream fine crystalline powder |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 64.99000 |
| LogP: | 1.81020 |
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Specification
The 2-Propenoicacid, 3-(3,4,5-trimethoxyphenyl)-, with the CAS registry number 90-50-6 and EINECS registry number 201-999-8, has the systematic name of 3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid. It is a kind of white to cream fine crystalline powder, and belongs to the following product categories: Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic acid; Organic acids; C11 to C12; Carbonyl Compounds; Carboxylic Acids. It is usually used in the organic synthesis. And the molecular formula of the chemical is C12H14O5. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The physical properties of 2-Propenoicacid, 3-(3,4,5-trimethoxyphenyl)- are as following: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.57; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 63.74 cm3; (15)Molar Volume: 197 cm3; (16)Polarizability: 25.26×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.209 g/cm3; (19)Flash Point: 151.5 °C; (20)Enthalpy of Vaporization: 68.2 kJ/mol; (21)Boiling Point: 396.4 °C at 760 mmHg; (22)Vapour Pressure: 5.39E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C=Cc1cc(OC)c(OC)c(OC)c1
(2)InChI: InChI=1/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)
(3)InChIKey: YTFVRYKNXDADBI-UHFFFAOYAS
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 422mg/kg (422mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. |