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168820-15-3

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Basic Information
CAS No.: 168820-15-3
Name: 1-(3-BROMOBENZYL)PYRROLIDINE
Article Data: 3
Molecular Structure:
Molecular Structure of 168820-15-3 (1-(3-BROMOBENZYL)PYRROLIDINE)
Formula: C11H14BrN
Molecular Weight: 240.143
Synonyms: 1-(3-Bromobenzyl)pyrrolidine;
Density: 1.378 g/cm3
Boiling Point: 284.294 °C at 760 mmHg
Flash Point: 125.737 °C
PSA: 3.24000
LogP: 2.98280
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Specification

The 1-[(3-Bromophenyl)methyl]-pyrrolidine, with the CAS registry number 168820-15-3, is also known as Pyrrolidine, 1-[(3-bromophenyl)methyl]-. This chemical's molecular formula is C11H14BrN and molecular weight is 240.14. What's more, its systematic name is called 1-(3-Bromobenzyl)pyrrolidine.

Physical properties about 1-[(3-Bromophenyl)methyl]-pyrrolidine are: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 6; (8)#H bond acceptors: 1; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 3.24 Å2; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 58.87 cm3; (14)Molar Volume: 174.265 cm3; (15)Surface Tension: 45.2 dyne/cm; (16)Density: 1.378 g/cm3; (17)Flash Point: 125.737 °C; (18)Enthalpy of Vaporization: 52.327 kJ/mol; (19)Boiling Point: 284.294 °C at 760 mmHg; (20)Vapour Pressure: 0.003 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cc(CN1CCCC1)ccc2
(2) InChI: InChI=1/C11H14BrN/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2
(3) InChIKey: LSOHXSNZFGGNPZ-UHFFFAOYAW