METHYL 2-ACETAMIDO-5-BROMOBENZOATE

The Benzoic acid,2-(acetylamino)-5-bromo-, methyl ester is an organic compound with the formula C₁₀H₁₀BrNO₃. The systematic name of this chemical is methyl 2-(acetylamino)-5-bromobenzoate. With the CAS registry number 138825-96-4, it is also named as N-Acetyl-5-bromoanthranilic acid methyl ester. The product's categories are Aromatic Esters; Benzoic Acid; Acids & Esters; Anilines, Amides & Amines; Bromine Compounds; C10 to C11; Carbonyl Compounds; Esters. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzoic acid,2-(acetylamino)-5-bromo-, methyl ester are: (1)ACD/LogP: 2.77 ; (2)ACD/LogD (pH 5.5): 2.77; (3)ACD/LogD (pH 7.4): 2.77; (4)ACD/BCF (pH 5.5): 74.67; (5)ACD/BCF (pH 7.4): 74.67; (6)ACD/KOC (pH 5.5): 762.8; (7)ACD/KOC (pH 7.4): 762.8; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61 Å²; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 59.98 cm³; (14)Molar Volume: 176.5 cm³; (15)Polarizability: 23.78×10^-24cm³; (16)Surface Tension: 48.6 dyne/cm; (17)Density: 1.54 g/cm³; (18)Flash Point: 205.1 °C; (19)Enthalpy of Vaporization: 66.86 kJ/mol; (20)Boiling Point: 415.5 °C at 760 mmHg; (21)Vapour Pressure: 4.1E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-acetylamino-benzoic acid methyl ester. This reaction will need reagent KBr, Na₂WO₄, 30 percent aq. H₂O₂, AcOH. The reaction time is 60 min at ambient temperature. The yield is about 71%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(c(NC(=O)C)cc1)C(=O)OC
(2)InChI: InChI=1/C10H10BrNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
(3)InChIKey: CPARHIBNDSEJGR-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H10BrNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
(5)Std. InChIKey: CPARHIBNDSEJGR-UHFFFAOYSA-N