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104860-16-4

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Basic Information
CAS No.: 104860-16-4
Name: 4-Piperidinone, 3-broMo-1-(phenylMethyl)-
Article Data: 1
Molecular Structure:
Molecular Structure of 104860-16-4 (4-Piperidinone, 3-broMo-1-(phenylMethyl)-)
Formula: C12H14BrNO
Molecular Weight: 268.1497
Synonyms: 1-benzyl-3-bromopiperidine-4-one;N-benzyl-3-bromopiperidin-4-one;
Density: 1.436 g/cm3
Boiling Point: 350.931 °C at 760 mmHg
Flash Point: 166.037 °C
PSA: 20.31000
LogP: 2.16280
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Specification

The CAS registry number of 1-Benzyl-3-bromopiperidine-4-one is 104860-16-4. This chemical's molecular formula is C12H14BrNO and molecular weight is 268.1497. What's more, its systematic name is called 1-Benzyl-3-bromopiperidin-4-one.

Physical properties about 1-Benzyl-3-bromopiperidine-4-one are: (1)ACD/LogP: 2.68; (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): 9; (6)ACD/BCF (pH 7.4): 15; (7)ACD/KOC (pH 5.5): 147; (8)ACD/KOC (pH 7.4): 238; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 63.708 cm3; (15)Molar Volume: 186.677 cm3; (16)Surface Tension: 50.18 dyne/cm; (17)Density: 1.436 g/cm3; (18)Flash Point: 166.037 °C; (19)Enthalpy of Vaporization: 59.558 kJ/mol; (20)Boiling Point: 350.931 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CCN(Cc1ccccc1)CC2Br
(2) InChI: InChI=1/C12H14BrNO/c13-11-9-14(7-6-12(11)15)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
(3) InChIKey: WYAPDFWEFUDKDF-UHFFFAOYAM