Pentanoicacid, 4-bromo-3-oxo-, ethyl ester supplier

Name
Ethyl 4-bromo-3-oxopentanoate
EINECS
CAS No. 36187-69-6
Article Data17
CAS DataBase
Density 1.41 g/cm³
Solubility
Melting Point
Formula C₇H₁₁BrO₃
Boiling Point 242.64 °C at 760 mmHg
Molecular Weight 223.067
Flash Point 100.545 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Valericacid, 4-bromo-3-oxo-, ethyl ester (7CI);4-Bromo-3-oxopentanoic acid ethylester;Ethyl 4-bromo-3-oxopentanoate;Ethyl 4-bromo-3-oxovalerate;
PSA 43.37000
LogP 1.29210

Pentanoicacid, 4-bromo-3-oxo-, ethyl ester Specification

The Pentanoicacid, 4-bromo-3-oxo-, ethyl ester, with the CAS registry number 36187-69-6, is also known as 4-Bromo-3-oxopentanoic acid ethylester. This chemical's molecular formula is C₇H₁₁BrO₃ and molecular weight is 223.06. What's more, its systematic name is Ethyl 4-bromo-3-oxopentanoate.

Physical properties of Pentanoicacid, 4-bromo-3-oxo-, ethyl ester are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 24; (6)ACD/BCF (pH 7.4): 24; (7)ACD/KOC (pH 5.5): 343; (8)ACD/KOC (pH 7.4): 340; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 43.974 cm³; (15)Molar Volume: 158.243 cm³; (16)Polarizability: 17.433×10^-24cm³; (17)Surface Tension: 36.881 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 100.545 °C; (20)Enthalpy of Vaporization: 47.963 kJ/mol; (21)Boiling Point: 242.64 °C at 760 mmHg; (22)Vapour Pressure: 0.034 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC(=O)OCC)C(Br)C
(2)InChI: InChI=1/C7H11BrO3/c1-3-11-7(10)4-6(9)5(2)8/h5H,3-4H2,1-2H3
(3)InChIKey: GRRGNEZVXPTAEH-UHFFFAOYSA-N

Product Name

Ethyl 4-bromo-3-oxopentanoate

Pentanoicacid, 4-bromo-3-oxo-, ethyl ester Specification

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