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59104-21-1

Basic Information
CAS No.: 59104-21-1
Name: 2(4-BROMO-PHENYL)-ACETAMIDINE
Article Data: 3
Molecular Structure:
Molecular Structure of 59104-21-1 (2(4-BROMO-PHENYL)-ACETAMIDINE)
Formula: C8H9BrN2
Molecular Weight: 213.077
Synonyms: (1Z)-2-(4-Bromophenyl)ethanimidamide;
Density: 1.53 g/cm3
Melting Point: 186-188 °C
Boiling Point: 308.3 °C at 760 mmHg
Flash Point: 140.3 °C
PSA: 49.87000
LogP: 2.72760
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Specification

The Benzeneethanimidamide, 4-bromo-, with the CAS registry number of 59104-21-1, is also known as 2-(4-Bromo-phenyl)-acetamidine hydrochloride. It belongs to the product categories of Pharmacetical; Phenyls & Phenyl-Het. This chemical's molecular formula is C8H9BrN2 and molecular weight is 213.07. What's more, its systematic name is called (1Z)-2-(4-Bromophenyl)ethanimidamide.

Physical properties about Benzeneethanimidamide, 4-bromo- are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.75; (4)ACD/LogD (pH 7.4): -0.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.14; (8)ACD/KOC (pH 7.4): 1.15; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 15.6 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 48.24 cm3; (15)Molar Volume: 138.8 cm3; (16)Surface Tension: 48.4 dyne/cm; (17)Density: 1.53 g/cm3; (18)Flash Point: 140.3 °C; (19)Enthalpy of Vaporization: 54.9 kJ/mol; (20)Boiling Point: 308.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000685 mmHg at 25 °C.

Preparation: this chemical is prepared by (4-Bromo-phenyl)-acetonitrile. The reaction needs reagent MeAl(Cl)NH2 and solvent Toluene. The reaction temperature is 80 °C. The yield is about 88 %.

 

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(cc1)CC(=[N@H])N
(2) InChI: InChI=1/C8H9BrN2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H3,10,11)
(3) InChIKey: UZAORPZGWBQCRV-UHFFFAOYAQ