2-Butenoicacid, 4,4,4-trichloro-, ethyl ester supplier

Name
ethyl (Z)-4,4,4-trichlorobut-2-enoate
EINECS
CAS No. 13001-71-3
Article Data4
CAS DataBase
Density 1.368g/cm³
Solubility
Melting Point
Formula C₆H₇Cl₃O₂
Boiling Point 235.1 °C at 760 mmHg
Molecular Weight 217.479
Flash Point 93.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Crotonic acid, 4,4,4-trichloro-, ethyl ester (6CI,7CI,8CI);Ethyl 4,4,4-trichloro-2-butenoate;Ethyl 4,4,4-trichlorobutenoate;NSC 53872;
PSA 26.30000
LogP 2.47590

2-Butenoicacid, 4,4,4-trichloro-, ethyl ester Specification

The 2-Butenoicacid, 4,4,4-trichloro-, ethyl ester, with CAS registry number 13001-71-3, has the systematic name of ethyl (2Z)-4,4,4-trichlorobut-2-enoate. Besides this, it is also called ethyl (Z)-4,4,4-trichlorobut-2-enoate. And the chemical formula of this chemical is C₆H₇Cl₃O₂.

Physical properties of 2-Butenoicacid, 4,4,4-trichloro-, ethyl ester: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 169.32; (6)ACD/BCF (pH 7.4): 169.32; (7)ACD/KOC (pH 5.5): 1370.65; (8)ACD/KOC (pH 7.4): 1370.65; (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: 1.493; (14)Molar Refractivity: 46.19 cm³; (15)Molar Volume: 158.8 cm³; (16)Polarizability: 18.31×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.368 g/cm³; (19)Flash Point: 93.8 °C; (20)Enthalpy of Vaporization: 47.19 kJ/mol; (21)Boiling Point: 235.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0509 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)/C=C\C(=O)OCC
(2)InChI: InChI=1/C6H7Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3-
(3)InChIKey: IZIBACDHNNVHQA-ARJAWSKDBJ
(4)Std. InChI: InChI=1S/C6H7Cl3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3-
(5)Std. InChIKey: IZIBACDHNNVHQA-ARJAWSKDSA-N

Product Name

ethyl (Z)-4,4,4-trichlorobut-2-enoate

2-Butenoicacid, 4,4,4-trichloro-, ethyl ester Specification

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