Benzoic acid,4-amino-3-bromo-, methyl ester (106896-49-5)

The cas register number of Methyl 4-amino-3-bromobenzoate is 106896-49-5. It also can be called as benzoic acid, 4-amino-3-bromo-, methyl ester and the Systematic name about this chemical is methyl 4-amino-3-bromobenzoate.

Physical properties about Methyl 4-amino-3-bromobenzoate are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 53.91; (6)ACD/BCF (pH 7.4): 53.91; (7)ACD/KOC (pH 5.5): 604.17; (8)ACD/KOC (pH 7.4): 604.18; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54Ų; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 49.95 cm³; (15)Molar Volume: 145.7 cm³; (16)Surface Tension: 50.3 dyne/cm; (17)Density: 1.578 g/cm³; (18)Flash Point: 155.9 °C; (19)Enthalpy of Vaporization: 57.71 kJ/mol; (20)Boiling Point: 334.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00013 mmHg at 25°C.

Uses of Methyl 4-amino-3-bromobenzoate: It reacts with acrylic acid ethyl ester to get 3-(2-bromo-4-hydroxyacetyl-phenylamino)-acrylic acid ethyl ester . This reaction needs solvent tetrahydrofuran. The reaction time is 24 hours. The yield is 68 %.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. People must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1.SMILES: Brc1cc(C(=O)OC)ccc1N
2.InChI: InChI=1/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
3.InChIKey: AIUWAOALZYWQBX-UHFFFAOYAP
4.Std. InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3