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Name |
(Z)-2-Bromo-4,4,4-trifluorbutenoic acid ethyl ester |
EINECS | N/A |
CAS No. | 136264-28-3 | Density | 1.603 g/cm3 |
PSA | 26.30000 | LogP | 2.39060 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H6BrF3O2 | Boiling Point | 205.5 °C at 760 mmHg |
Molecular Weight | 247.012 | Flash Point | 78.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
LogP |
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.