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2-Propenoic acid,3-(4-bromophenyl)-, methyl ester

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Name

2-Propenoic acid,3-(4-bromophenyl)-, methyl ester

EINECS N/A
CAS No. 3650-78-0 Density 1.447 g/cm3
PSA 26.30000 LogP 2.63530
Solubility N/A Melting Point 84-86 °C
Formula C10H9BrO2 Boiling Point 311.4 °C at 760 mmHg
Molecular Weight 241.084 Flash Point 142.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3650-78-0 (Methyl (E)-3-(4-bromophenyl)acrylate) Hazard Symbols IrritantXi
Synonyms

Cinnamicacid, p-bromo-, methyl ester (6CI,7CI,8CI);Methyl 3-(4-bromophenyl)acrylate;Methyl p-Bromocinnamate;

Article Data 97

2-Propenoic acid,3-(4-bromophenyl)-, methyl ester Specification

The 2-Propenoic acid,3-(4-bromophenyl)-, methyl ester is an organic compound with the formula C10H9BrO2. The systematic name of this chemical is methyl (2E)-3-(4-bromophenyl)prop-2-enoate. With the CAS registry number 3650-78-0, it is also named as Methyl trans-4-bromocinnamate.

Physical properties about 2-Propenoic acid,3-(4-bromophenyl)-, methyl ester are: (1)ACD/LogP: 3.07; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 26.3 Å2; (5)Index of Refraction: 1.59; (6)Molar Refractivity: 56.24 cm3; (7)Molar Volume: 166.5 cm3; (8)Polarizability: 22.29×10-24cm3; (9)Surface Tension: 42.4 dyne/cm; (10)Density: 1.447 g/cm3; (11)Flash Point: 142.2 °C; (12)Enthalpy of Vaporization: 55.24 kJ/mol; (13)Boiling Point: 311.4 °C at 760 mmHg; (14)Vapour Pressure: 0.000563 mmHg at 25°C.

Preparation: this chemical can be prepared by bromoacetic acid methyl ester and 4-bromo-benzaldehyde. This reaction will need reagent (n-Bu)3P, zinc powder. The reaction time is 10 hours with reaction temperature of 100 °C. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(/C=C/C(=O)OC)cc1
(2)InChI: InChI=1/C10H9BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
(3)InChIKey: MFKOGXVHZUSUAF-QPJJXVBHBF
(4)Std. InChI: InChI=1S/C10H9BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
(5)Std. InChIKey: MFKOGXVHZUSUAF-QPJJXVBHSA-N

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