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Basic Information
CAS No.: 50868-68-3
Name: (2E)-3-(5-Bromo(2-thienyl))prop-2-enoic acid
Molecular Structure:
Molecular Structure of 50868-68-3 ((2E)-3-(5-Bromo(2-thienyl))prop-2-enoic acid)
Formula: C7H5BrO2S
Molecular Weight: 233.085
Synonyms: (2E)-3-(5-Bromothien-2-yl)acrylic acid;(E)-3-(5-Bromothiophen-2-yl)prop-2-enoic acid;(2E)-3-(5-Bromothiophen-2-yl)prop-2-enoic acid;
Density: 1.783 g/cm3
Boiling Point: 350.1 °C at 760 mmHg
Flash Point: 165.5 °C
PSA: 65.54000
LogP: 2.60840
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Specification

The (2E)-3-(5-Bromo(2-thienyl))prop-2-enoic acid, with the CAS registry number of 50868-68-3, is also known as (2E)-3-(5-Bromothien-2-yl)acrylic acid. This chemical's molecular formula is C7H5BrO2S and molecular weight is 233.08. What's more, its IUPAC name is (E)-3-(5-Bromothiophen-2-yl)prop-2-enoic acid.

Physical properties about (2E)-3-(5-Bromo(2-thienyl))prop-2-enoic acid are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 9.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 78.87; (8)ACD/KOC (pH 7.4): 1.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 49.78 cm3; (15)Molar Volume: 130.6 cm3; (16)Polarizability: 19.73×10-24 cm3; (17)Surface Tension: 61.2 dyne/cm; (18)Density: 1.783 g/cm3; (19)Flash Point: 165.5 °C; (20)Enthalpy of Vaporization: 62.76 kJ/mol; (21)Boiling Point: 350.1 °C at 760 mmHg; (22)Vapour Pressure: 1.68E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1sc(\C=C\C(=O)O)cc1
(2) InChI: InChI=1/C7H5BrO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
(3) InChIKey: UNAWXLDSXIIUFC-DUXPYHPUBN