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138778-57-1

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Basic Information
CAS No.: 138778-57-1
Name: (E)-2-Bromo-4,4,4-trifluoro-2-butenoic acid ethyl ester
Molecular Structure:
Molecular Structure of 138778-57-1 ((E)-2-Bromo-4,4,4-trifluoro-2-butenoic acid ethyl ester)
Formula: C6H6BrF3O2
Molecular Weight: 247.01
Synonyms: (E)-2-Bromo-4,4,4-trifluoro-2-butenoic acid ethyl ester
Density: 1.603 g/cm3
Boiling Point: 205.5 °C at 760 mmHg
Flash Point: 78.1 °C
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Specification

The (E)-2-Bromo-4,4,4-trifluoro-2-butenoic acid ethyl ester is an organic compound with the formula C6H6BrF3O2. The systematic name of this chemical is 2-butenoic acid, 2-bromo-4,4,4-trifluoro-, ethyl ester, (2E)-. With the CAS registry number 138778-57-1, it is also named as Ethyl (2E)-2-bromo-4,4,4-trifluorobut-2-enoate.

Physical properties about (E)-2-Bromo-4,4,4-trifluoro-2-butenoic acid ethyl ester are: (1)ACD/LogP: 3.93; (2)ACD/LogD (pH 5.5): 3.93; (3)ACD/LogD (pH 7.4): 3.93; (4)ACD/BCF (pH 5.5): 571.79; (5)ACD/BCF (pH 7.4): 571.79; (6)ACD/KOC (pH 5.5): 3275.14; (7)ACD/KOC (pH 7.4): 3275.14; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.428; (12)Molar Refractivity: 39.71 cm3; (13)Molar Volume: 154 cm3; (14)Polarizability: 15.74×10-24cm3; (15)Surface Tension: 28.1 dyne/cm; (16)Density: 1.603 g/cm3; (17)Flash Point: 78.1 °C; (18)Enthalpy of Vaporization: 44.18 kJ/mol; (19)Boiling Point: 205.5 °C at 760 mmHg; (20)Vapour Pressure: 0.249 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)/C(=C\C(F)(F)F)/Br
(2)InChI: InChI=1/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3+
(3)InChIKey: PQHJSEFAYJGCNJ-ONEGZZNKBL
(4)Std. InChI: InChI=1S/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3+
(5)Std. InChIKey: PQHJSEFAYJGCNJ-ONEGZZNKSA-N