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213598-15-3

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Basic Information
CAS No.: 213598-15-3
Name: 3-CHLORO-4-ETHOXYBENZOIC ACID 97
Molecular Structure:
Molecular Structure of 213598-15-3 (3-CHLORO-4-ETHOXYBENZOIC ACID 97)
Formula: C9H9ClO3
Molecular Weight: 200.622
Synonyms: 3-Chloro-4-ethoxybenzoicacid;
Density: 1.299 g/cm3
Melting Point: 211-215 °C
Boiling Point: 317.1 °C at 760 mmHg
Flash Point: 145.6 °C
Appearance: solid
PSA: 46.53000
LogP: 2.43690
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Specification

The systematic name of 3-Chloro-4-ethoxybenzoic acid is 3-chloro-4-ethoxybenzoic acid. With the CAS registry number 213598-15-3, it is also named as Benzoic acid,3-chloro-4-ethoxy-. The product's categories are C9; Carbonyl Compounds; Carboxylic Acids. Besides, it is solid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C9H9ClO3 and molecular weight is 200.62.

The other characteristics of 3-Chloro-4-ethoxybenzoic acid can be summarized as: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 10.04; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 73.14; (8)ACD/KOC (pH 7.4): 2.21; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 49.38 cm3; (15)Molar Volume: 154.4 cm3; (16)Polarizability: 19.57×10-24cm3; (17)Surface Tension: 45.8 dyne/cm; (18)Density: 1.299 g/cm3; (19)Flash Point: 145.6 °C; (20)Melting point: 211-215 °C; (21)Enthalpy of Vaporization: 58.97 kJ/mol; (22)Boiling Point: 317.1 °C at 760 mmHg; (23)Vapour Pressure: 0.000165 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(ccc1OCC)C(=O)O
(2)InChI: InChI=1/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)
(3)InChIKey: VGMJYTDQPWANJQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: VGMJYTDQPWANJQ-UHFFFAOYSA-N