METHYL 4-AMINO-3-CHLOROBENZOATE

The Benzoic acid,4-amino-3-chloro-, methyl ester, with the CAS registry number 84228-44-4, has the systematic name and IUPAC name of methyl 4-amino-3-chlorobenzoate. It is a kind of beige-brown crystals or crystalline powder, and belongs to the following product categories: Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C₈H₈ClNO₂.

The characteristics of Benzoic acid,4-amino-3-chloro-, methyl ester are as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.64; (6)ACD/BCF (pH 7.4): 42.64; (7)ACD/KOC (pH 5.5): 510.81; (8)ACD/KOC (pH 7.4): 510.82; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 47.15 cm³; (15)Molar Volume: 141.5 cm³; (16)Polarizability: 18.69×10^-24cm³; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.311 g/cm³; (19)Flash Point: 148.3 °C; (20)Enthalpy of Vaporization: 56.33 kJ/mol; (21)Boiling Point: 321.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000295 mmHg at 25°C. 

Uses of Benzoic acid,4-amino-3-chloro-, methyl ester: It can react with dimethylsulfane to produce 4-amino-3-chloro-5-methylsulfanylmethyl-benzoic acid methyl ester. This reaction will need reagent N-chlorosuccinimide and Et₃N, and the menstruum CH₂Cl₂. And the yield is about 49%. 

You should be cautious while dealing with this chemical. It is harmful if swallowed. Therefore, you had better wear suitable protective clothing and gloves.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1cc(C(=O)OC)ccc1N
(2)InChI: InChI=1/C8H8ClNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
(3)InChIKey: WKVJBYKFGNVWLM-UHFFFAOYAA