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| CAS No.: | 84228-44-4 |
|---|---|
| Name: | METHYL 4-AMINO-3-CHLOROBENZOATE |
| Article Data: | 10 |
| Molecular Structure: | |
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|
|
| Formula: | C8H8ClNO2 |
| Molecular Weight: | 185.61 |
| Synonyms: | 3-Chloro-4-aminobenzoicacid methyl ester;4-Amino-3-chlorobenzoic acid methyl ester;Methyl4-amino-3-chlorobenzoate;methyl 4-amino-3-chlorobenzoate;Benzoic acid, 4-amino-3-chloro-, methyl ester;methyl 4-Amino-3-chlorobenzoate; |
| Density: | 1.311 g/cm3 |
| Melting Point: | 107-111 °C |
| Boiling Point: | 321.6 °C at 760 mmHg |
| Flash Point: | 148.3 °C |
| Appearance: | beige-brown crystals or crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36/37 |
| PSA: | 52.32000 |
| LogP: | 2.29000 |
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Specification
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