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1131587-75-1

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Basic Information
CAS No.: 1131587-75-1
Name: Ethyl 5-bromo-2-(but-3-enyl)benzoate
Molecular Structure:
Molecular Structure of 1131587-75-1 (Ethyl 5-bromo-2-(but-3-enyl)benzoate)
Formula: C13H15BrO2
Molecular Weight: 283.161
Synonyms: TC-067021;
Density: 1.282 g/cm3
Boiling Point: 343.452 °C at 760 mmHg
Flash Point: 161.514 °C
PSA: 26.30000
LogP: 3.74440
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    Ethyl 5-bromo-2-(but-3-enyl)benzoate

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  • Ethyl 5-bromo-2-(but-3-enyl)benzoate

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    Ethyl 5-bromo-2-(but-3-enyl)benzoate

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  • 5-bromo-2-but-3-enylbenzoic acid ethyl ester

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Specification

The Ethyl 5-bromo-2-(but-3-enyl)benzoate, with the CAS registry number 1131587-75-1, is also known as TC-067021. This chemical's molecular formula is C13H15BrO2 and molecular weight is 283.161. What's more, its IUPAC name is Ethyl 5-bromo-2-but-3-enylbenzoate.

Physical properties about Ethyl 5-bromo-2-(but-3-enyl)benzoate are: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.136; (4)ACD/LogD (pH 7.4): 4.136; (5)ACD/BCF (pH 5.5): 818.955; (6)ACD/BCF (pH 7.4): 818.955; (7)ACD/KOC (pH 5.5): 4235.577; (8)ACD/KOC (pH 7.4): 4235.577; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 68.889 cm3; (15)Molar Volume: 220.942 cm3; (16)Polarizability: 27.31×10-24 cm3; (17)Surface Tension: 37.727 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 161.514 °C; (20)Enthalpy of Vaporization: 58.731 kJ/mol; (21)Boiling Point: 343.452 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1cc(ccc1CCC=C)Br
(2) InChI: InChI=1/C13H15BrO2/c1-3-5-6-10-7-8-11(14)9-12(10)13(15)16-4-2/h3,7-9H,1,4-6H2,2H3
(3) InChIKey: KTHQHNDCUFKMOZ-UHFFFAOYAG