Benzamide, 3-bromo- (22726-00-7)

The 3-Bromobenzamide with the CAS number 22726-00-7 is also called Benzamide, 3-bromo-. Its molecular formula is C₇H₆BrNO. This chemical belongs to the following product categories: (1)blocks; (2)Bromides; (3)Carboxes; (4)Aromatics; (5)Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; (6)Anilines, Amides & Amines; (7)Bromine Compounds.

The properties of the chemical are: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.57; (6)ACD/BCF (pH 7.4): 10.57; (7)ACD/KOC (pH 5.5): 188.19; (8)ACD/KOC (pH 7.4): 188.19; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 42.87 cm³; (15)Molar Volume: 124.3 cm³; (16)Polarizability: 16.99×10^-24cm³; (17)Surface Tension: 50.9 dyne/cm; (18)Enthalpy of Vaporization: 53.72 kJ/mol; (19)Vapour Pressure: 0.00136 mmHg at 25°C.

Preparation: This chemical can be prepared by 3-bromo-benzoic acid. This reaction needs reagent NH₄Cl/SiO₂, TsCl and Et₃N at temperature of 20°C. The reaction time is 1 min. The yield is 77%.

Uses: This chemical can prepare 3-bromo-aniline. This reaction needs reagent potassium hypobromite at temperature of 70 - 75°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(Br)ccc1)N
(2)InChI: InChI=1/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
(3)InChIKey: ODJFDWIECLJWSR-UHFFFAOYAG