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| CAS No.: | 3029-79-6 |
|---|---|
| Name: | 3-METHYLCINNAMIC ACID |
| Molecular Structure: | |
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| Formula: | C10H10O2 |
| Molecular Weight: | 162.188 |
| Synonyms: | Cinnamicacid, m-methyl- (6CI,7CI,8CI);3-(3-Methylphenyl)acrylic acid;3-Methylcinnamicacid;m-Methylcinnamic acid; |
| EINECS: | 221-199-2 |
| Density: | 1.0281 (rough estimate) |
| Melting Point: | 116-119 °C |
| Boiling Point: | 298.3ºC at 760mmHg |
| Flash Point: | 203.9ºC |
| Solubility: | insoluble in water, insoluble in ethanol, ethyl acetate and other organic solvents |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-36-24/25-22 |
| PSA: | 37.30000 |
| LogP: | 2.09280 |
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Specification
The 3-Methylcinnamic acid is an organic compound with the formula C10H10O2. The IUPAC name of this chemical is (E)-3-(3-methylphenyl)prop-2-enoic acid. With the CAS registry number 3029-79-6 and EINECS 221-199-2, it is also named as 2-Propenoic acid, 3-(3-methylphenyl)-, (2E)-. The product's category is Aromatic Cinnamic Acids, Esters and Derivatives. It is white crystalline powder which is insoluble in water, insoluble in ethanol, ethyl acetate and other organic solvents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 2.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.2; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 48.53 cm3; (14)Molar Volume: 141.3 cm3; (15)Polarizability: 19.23×10-24 cm3; (16)Surface Tension: 46.8 dyne/cm; (17)Enthalpy of Vaporization: 56.84 kJ/mol; (18)Vapour Pressure: 0.000572 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 162.06808; (21)MonoIsotopic Mass: 162.06808; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 12; (24)Complexity: 184.
Preparation of 3-Methylcinnamic acid: It can be obtained by 3-methyl-benzaldehyde and malonic acid. This reaction needs reagent ammonium acetate and solvent ethanol by heating. The reaction time is 6 hours. The yield is 46%.
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Uses of 3-Methylcinnamic acid: It can be used to produce 5-Methyl-3-chloro-2-chlorocarbonylbenzo[b]thiophene. This reaction needs reagent SOCl2 and triethylbenzylammonium chloride at temperature of 140 °C. The reaction time is 3 hours. The yield is 61%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe dust and 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, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)/C=C/c1cc(ccc1)C
2. InChI:InChI=1/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
3. InChIKey:JZINNAKNHHQBOS-AATRIKPKBX