METHYL 3-CHLORO-4-METHOXYBENZOATE

The IUPAC name of Methyl 3-chloro-4-methoxybenzoate is Methyl 3-chloro-4-methoxybenzoate. With the CAS registry number 37908-98-8, it is also named as 3-Chloro-4-methoxybenzoic acid methyl ester. The product's categories are aromatic esters, acids & esters, anisoles, alkyloxy compounds & phenylacetates, chlorine compounds. Moreover, it is white to light yellow crystalline powder, and should be stored in sealed, cool and dry place. Its molecular formula is C₉H₉ClO₃, and molecular weight is 200.62. In addition, when you are using this chemical, please do not breathe dust and avoid contact with skin and eyes. 

The other characteristics of this product can be summarized as: (1)EINECS: 253-709-4; (2)ACD/LogP: 2.88; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.88; (5)ACD/LogD (pH 7.4): 2.88; (6)ACD/BCF (pH 5.5): 90.17; (7)ACD/BCF (pH 7.4): 90.17; (8)ACD/KOC (pH 5.5): 873.05; (9)ACD/KOC (pH 7.4): 873.05; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 3; (13)Polar Surface Area: 35.53 Å²; (14)Index of Refraction: 1.519; (15)Molar Refractivity: 49.59 cm³; (16)Molar Volume: 163.2 cm³; (17)Polarizability: 19.66×10^-24cm³; (18)Surface Tension: 37.7 dyne/cm; (19)Density: 1.228 g/cm³; (20)Flash Point: 123.9 °C; (21)Melting point: 93-97 °C; (22)Enthalpy of Vaporization: 52.83 kJ/mol; (23)Boiling Point: 289 °C at 760 mmHg; (24)Vapour Pressure: 0.00225 mmHg at 25 °C.

Preparation of Methyl 3-chloro-4-methoxybenzoate: this chemical can be prepared by Methanol and 4-Methoxy-benzaldehyde.



This reaction needs aq. NaOCl and acetic acid at temperature of 0-25 °C. The reaction time is 1 hour. The yield is 35 %.

Uses of Methyl 3-chloro-4-methoxybenzoate: it can react to get 3-chloro-4-methoxy-benzoic acid.



This reaction needs aq. NaOH to heating. The yield is 91.8 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1cc(ccc1OC)C(=O)OC
(2)InChI:InChI=1/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
(3)InChIKey:PINQDVFQCCFACD-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
(5)Std. InChIKey:PINQDVFQCCFACD-UHFFFAOYSA-N