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42074-16-8

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Basic Information
CAS No.: 42074-16-8
Name: N-BENZYL-N-(2-CHLOROETHYL)AMINE
Article Data: 6
Molecular Structure:
Molecular Structure of 42074-16-8 (N-BENZYL-N-(2-CHLOROETHYL)AMINE)
Formula: C9H12ClN
Molecular Weight: 169.654
Synonyms: N-Benzyl-2-chloroethanamine;
Density: 1.067 g/cm3
Boiling Point: 245.1 °C at 760 mmHg
Flash Point: 102.1 °C
PSA: 12.03000
LogP: 2.40590
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Specification

The N-Benzyl-2-chloro-ethanamine, with the CAS registry number of 42074-16-8, is also known as N-(2-Chloroethyl)-benzylamine. It belongs to the product categories of Aminomethyl's; Phenyls & Phenyl-Het. This chemical's molecular formula is C9H12ClN and molecular weight is 169.65. What's more, its IUPAC name is N-Benzyl-2-chloroethanamine.

Physical properties about N-Benzyl-2-chloro-ethanamine are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.81; (7)ACD/KOC (pH 5.5): 2.21; (8)ACD/KOC (pH 7.4): 107.84; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 48.87 cm3; (15)Molar Volume: 158.9 cm3; (16)Surface Tension: 36.2 dyne/cm; (17)Density: 1.067 g/cm3; (18)Flash Point: 102.1 °C; (19)Enthalpy of Vaporization: 48.22 kJ/mol; (20)Boiling Point: 245.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0292 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCNCc1ccccc1
(2) InChI: InChI=1/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
(3) InChIKey: XTXGPBAONFJRNO-UHFFFAOYAL