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13159-80-3

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Basic Information
CAS No.: 13159-80-3
Name: (4-CHLORO-BENZYL)-PYRIDIN-4-YL-AMINE DIHYDROCHLORIDE
Molecular Structure:
Molecular Structure of 13159-80-3 ((4-CHLORO-BENZYL)-PYRIDIN-4-YL-AMINE DIHYDROCHLORIDE)
Formula: C12H11ClN2
Molecular Weight: 218.686
Synonyms: (4-Chloro-benzyl)-pyridin-4-yl-amine dihydrochloride;
EINECS: 236-098-9
Density: 1.251 g/cm3
Boiling Point: 360.4 °C at 760 mmHg
Flash Point: 171.8 °C
PSA: 24.92000
LogP: 5.02410
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Specification

The 4-Pyridinamine, N-[(4-chlorophenyl)methyl]-, with the CAS registry number 13159-80-3, is also known as (4-Chloro-benzyl)-pyridin-4-yl-amine dihydrochloride. Its EINECS registry number is 236-098-9. This chemical's molecular formula is C12H11ClN2 and molecular weight is 218.6821. What's more, its IUPAC name is N-[(4-Chlorophenyl)methyl]pyridin-4-amine.

Physical properties about 4-Pyridinamine, N-[(4-chlorophenyl)methyl]- are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 6.61; (7)ACD/KOC (pH 5.5): 2.64; (8)ACD/KOC (pH 7.4): 88.09; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 16.13 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 63.33 cm3; (15)Molar Volume: 174.7 cm3; (16)Polarizability: 25.1×10-24 cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.251 g/cm3; (19)Flash Point: 171.8 °C; (20)Enthalpy of Vaporization: 60.61 kJ/mol; (21)Boiling Point: 360.4 °C at 760 mmHg; (22)Vapour Pressure: 2.22E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)CNc2ccncc2
(2) InChI: InChI=1/C12H11ClN2/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9H2,(H,14,15)
(3) InChIKey: HIALJOTZJYQLCG-UHFFFAOYAO