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| CAS No.: | 60682-98-6 |
|---|---|
| Name: | Ethyl 4-bromomethylcinnamate |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C12H13BrO2 |
| Molecular Weight: | 269.138 |
| Synonyms: | 4-Bromomethylcinnamicacid ethyl ester;Ethyl p-(bromomethyl)cinnamate;Ethyl 4-bromomethylcinnamate; |
| EINECS: | 200-528-9 |
| Density: | 1.37 g/cm3 |
| Boiling Point: | 347.8 °C at 760 mmHg |
| Flash Point: | 164.1 °C |
| PSA: | 26.30000 |
| LogP: | 3.15780 |
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Specification
The IUPAC name of Ethyl 4-bromomethylcinnamate is ethyl 3-[4-(bromomethyl)phenyl]prop-2-enoate. With the CAS registry number 60682-98-6, it is also named as 4-Bromomethylcinnamic acid ethyl ester. The product's category is Cinnamic Acid. In addition, its molecular formula is C12H13BrO2 and its molecular weight is 269.13.
The other characteristics of Ethyl 4-bromomethylcinnamate can be summarized as: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 229.41; (6)ACD/BCF (pH 7.4): 229.41; (7)ACD/KOC (pH 5.5): 1703.46; (8)ACD/KOC (pH 7.4): 1703.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 65.83 cm3; (15)Molar Volume: 196.3 cm3; (16)Polarizability: 26.09×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 164.1 °C; (20)Enthalpy of Vaporization: 59.21 kJ/mol; (21)Boiling Point: 347.8 °C at 760 mmHg; (22)Vapour Pressure: 5.27E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: BrCc1ccc(/C=C/C(=O)OCC)cc1
(2)InChI: InChI=1/C12H13BrO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-8H,2,9H2,1H3/b8-7+
(3)InChIKey: ZIRVAUOPXCOSFU-BQYQJAHWBV
(4)Std. InChI: InChI=1S/C12H13BrO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-8H,2,9H2,1H3/b8-7+
(5)Std. InChIKey: ZIRVAUOPXCOSFU-BQYQJAHWSA-N