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199672-23-6

Basic Information
CAS No.: 199672-23-6
Name: 1-(4-Fluorobenzyl)-[1,4]diazepane 2 HCl
Molecular Structure:
Molecular Structure of 199672-23-6 (1-(4-Fluorobenzyl)-[1,4]diazepane 2 HCl)
Formula: C12H19Cl2FN2
Molecular Weight: 281.20
Synonyms: 1-[(4-Fluorophenyl)methyl]-1,4-diazepane dihydrochloride;
EINECS:
Density:
Melting Point: 208-209 °C
Boiling Point: 358.2 °C at 760 mmHg
Flash Point: 170.4 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 15.27000
LogP: 3.49170
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Specification

The 1-(4-Fluorobenzyl)-[1,4]diazepane 2 HCl, with the CAS registry number 199672-23-6, is also known as 1H-1,4-Diazepine, 1-[(4-fluorophenyl)methyl]hexahydro-, hydrochloride (1:2). This chemical's molecular formula is C12H19Cl2FN2 and molecular weight is 281.20. What's more, both its IUPAC name and systematic name are the same which is called 1-[(4-Fluorophenyl)methyl]-1,4-diazepane dihydrochloride.

Physical properties about 1-(4-Fluorobenzyl)-[1,4]diazepane 2 HCl are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 15.27 Å2; (11)Flash Point: 170.4 °C; (12)Enthalpy of Vaporization: 61.56 kJ/mol; (13)Boiling Point: 358.2 °C at 760 mmHg; (14)Vapour Pressure: 1.8E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.Cl.Fc2ccc(CN1CCCNCC1)cc2
(2) InChI: InChI=1S/C12H17FN2.2ClH/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15;;/h2-5,14H,1,6-10H2;2*1H
(3) InChIKey: SEUNOCIWAVBYCX-UHFFFAOYSA-N