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136264-28-3

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Basic Information
CAS No.: 136264-28-3
Name: Z-2-Bromo-4,4,4-trifluorbutenoic acid, ethyl ester
Molecular Structure:
Molecular Structure of 136264-28-3 (Z-2-Bromo-4,4,4-trifluorbutenoic acid, ethyl ester)
Formula: C6H6BrF3O2
Molecular Weight: 247.012
Synonyms: LogP
Density: 1.603 g/cm3
Boiling Point: 205.5 °C at 760 mmHg
Flash Point: 78.1 °C
PSA: 26.30000
LogP: 2.39060
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Specification

The (Z)-2-Bromo-4,4,4-trifluorbutenoic acid ethyl ester, with the cas registry number of 136264-28-3, is also known as Ethyl (2E)-2-bromo-4,4,4-trifluorobut-2-enoate. This chemical's molecular formula is C6H6BrF3O2 and formula weight is 247.01. What's more, its systematic name is called 2-Butenoic acid, 2-bromo-4,4,4-trifluoro-, ethyl ester, (2E)-.

Physical properties about this chemical are: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.93; (4)ACD/LogD (pH 7.4): 3.93; (5)ACD/BCF (pH 5.5): 571.79; (6)ACD/BCF (pH 7.4): 571.79; (7)ACD/KOC (pH 5.5): 3275.14; (8)ACD/KOC (pH 7.4): 3275.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 39.71 cm3; (15)Molar Volume: 154 cm3; (16)Surface Tension: 28.1 dyne/cm; (17)Enthalpy of Vaporization: 44.18 kJ/mol; (18)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.