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Ethyl 4-bromo-4-phenylbutanoate

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Name

Ethyl 4-bromo-4-phenylbutanoate

EINECS N/A
CAS No. 56454-15-0 Density 1.318 g/cm3
PSA 26.30000 LogP 2.94580
Solubility N/A Melting Point N/A
Formula C12H15BrO2 Boiling Point 328.1 °C at 760 mmHg
Molecular Weight 271.15 Flash Point 152.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 56454-15-0 (ethyl 4-bromo-4-phenyl-butanoate) Hazard Symbols N/A
Synonyms

ethyl 4-bromo-4-phenyl-butanoate;2-bromo-4-phenylbutanoate;Benzenebutanoic acid, γ-bromo-, ethyl ester;ethyl 2-bromo-4-phenylbutanoate

 

Ethyl 4-bromo-4-phenylbutanoate Specification

This chemical is an organic compound with the formula C12H15BrO2. The IUPAC name of this chemical is ethyl 4-bromo-4-phenylbutanoate. With the CAS registry number 56454-15-0, it is also named as Benzenebutanoic acid, gamma-bromo-, ethyl ester. In addition, the molecular weight is 271.15.

The other characteristics of Ethyl 4-bromo-4-phenylbutanoate can be summarized as: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 398.97; (6)ACD/BCF (pH 7.4): 398.97; (7)ACD/KOC (pH 5.5): 2531.38; (8)ACD/KOC (pH 7.4): 2531.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.533; (13)Molar Refractivity: 63.84 cm3; (14)Molar Volume: 205.6 cm3; (15)Polarizability: 25.3×10-24 cm3; (16)Surface Tension: 40.3 dyne/cm; (17)Enthalpy of Vaporization: 57.05 kJ/mol; (18)Vapour Pressure: 0.000194 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 270.025542; (21)MonoIsotopic Mass: 270.025542; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 15; (24)Complexity: 188.

People can use the following data to convert to the molecule structure. 
1. SMILES:BrC(c1ccccc1)CCC(=O)OCC
2. InChI:InChI=1/C12H15BrO2/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
3. InChIKey:ZJFLSSUMHUEQHW-UHFFFAOYAT
4. Std. InChI:InChI=1S/C12H15BrO2/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
5. Std. InChIKey:ZJFLSSUMHUEQHW-UHFFFAOYSA-N

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