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Methyl 3-chloro-4-methoxybenzoate

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Name

Methyl 3-chloro-4-methoxybenzoate

EINECS 253-709-4
CAS No. 37908-98-8 Density 1.228 g/cm3
PSA 35.53000 LogP 2.13520
Solubility N/A Melting Point 93-97 ºC
Formula C9H9ClO3 Boiling Point 289 ºC at 760 mmHg
Molecular Weight 200.622 Flash Point 123.9 ºC
Transport Information N/A Appearance white to light yellow crystalline powder
Safety 24/25-22 Risk Codes N/A
Molecular Structure Molecular Structure of 37908-98-8 (METHYL 3-CHLORO-4-METHOXYBENZOATE) Hazard Symbols N/A
Synonyms

p-Anisicacid, 3-chloro-, methyl ester (7CI);3-Chloro-4-methoxybenzoic acid methylester;Methyl 3-chloro-4-methoxybenzoate;

Article Data 27

Methyl 3-chloro-4-methoxybenzoate Specification

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

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