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Methyl (2E)-3-(4-methylphenyl)propenoate

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Name

Methyl (2E)-3-(4-methylphenyl)propenoate

EINECS
CAS No. 20754-20-5 Density 1.057 g/cm3
Solubility Melting Point 60-61 °C
Formula C11H12O2 Boiling Point 272.9 °C at 760 mmHg
Molecular Weight 176.21 Flash Point 152.5 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 20754-20-5 (Methyl (2E)-3-(4-methylphenyl)propenoate) Hazard Symbols IrritantXi
Synonyms

(2E)-3-(4-methylphenyl)-2-propenoic acid methyl ester;(E)-Methyl 4-methylcinnamate;Methyl (E)-p-methylcinnamate;trans-3-(p-Tolyl)-2-propenoic acid methyl ester;trans-Methyl p-methylcinnamate;

 

Methyl (2E)-3-(4-methylphenyl)propenoate Specification

The Methyl 4-methylcinnamate, with CAS registry number 20754-20-5, belongs to the following product category: Aromatic Cinnamic Acids, Esters and Derivatives. It has the systematic name of methyl (2E)-3-(4-methylphenyl)prop-2-enoate. And the chemical formula of this chemical is C11H12O2.

Physical properties of Methyl 4-methylcinnamate: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 59.41; (6)ACD/BCF (pH 7.4): 59.41; (7)ACD/KOC (pH 5.5): 647.67; (8)ACD/KOC (pH 7.4): 647.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 53.37 cm3; (15)Molar Volume: 166.6 cm3; (16)Polarizability: 21.15×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.057 g/cm3; (19)Flash Point: 152.5 °C; (20)Enthalpy of Vaporization: 51.12 kJ/mol; (21)Boiling Point: 272.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00591 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methyl-benzaldehyde and bromoacetic acid methyl ester. This reaction will need reagent (n-Bu)3P, zinc powder. The reaction time is 10 hour(s) with reaction temperature of 100 ℃. The yield is about 88%.

Uses of Methyl 4-methylcinnamate: it can be used to produce 3-(4-bromomethyl-phenyl)-acrylic acid methyl ester. This reaction will need reagents N-bromosuccinimide, dibenzoyl peroxide and solvent CCl4. The reaction time is 90 min. The yield is about 41%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)/C=C/c1ccc(cc1)C
(2)InChI: InChI=1/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+
(3)InChIKey: WLJBRXRCJNSDHT-BQYQJAHWBG
(4)Std. InChI: InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+
(5)Std. InChIKey: WLJBRXRCJNSDHT-BQYQJAHWSA-N

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