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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