Ethyl 4-bromomethylcinnamate supplier

Name
Ethyl 4-bromomethylcinnamate
EINECS 200-528-9
CAS No. 60682-98-6
Article Data2
CAS DataBase
Density 1.37 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₃BrO₂
Boiling Point 347.8 °C at 760 mmHg
Molecular Weight 269.138
Flash Point 164.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Bromomethylcinnamicacid ethyl ester;Ethyl p-(bromomethyl)cinnamate;Ethyl 4-bromomethylcinnamate;
PSA 26.30000
LogP 3.15780

Ethyl 4-bromomethylcinnamate 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

Product Name

Ethyl 4-bromomethylcinnamate

Ethyl 4-bromomethylcinnamate Specification

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