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75226-96-9

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Basic Information
CAS No.: 75226-96-9
Name: [4-(2-hydroxy-4-methoxybenzoyl)phenoxy]acetic acid
Molecular Structure:
Molecular Structure of 75226-96-9 ([4-(2-hydroxy-4-methoxybenzoyl)phenoxy]acetic acid)
Formula: C16H14O6
Molecular Weight: 302.284
Synonyms: Aceticacid, [4-(2-hydroxy-4-methoxybenzoyl)phenoxy]- (9CI);[4-(2-hydroxy-4-methoxybenzoyl)phenoxy]acetic acid;Acetic acid, (4-(2-hydroxy-4-methoxybenzoyl)phenoxy)-;
Density: 1.342 g/cm3
Boiling Point: 514.8 °C at 760 mmHg
Flash Point: 192.4 °C
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Specification

The Acetic acid,2-[4-(2-hydroxy-4-methoxybenzoyl)phenoxy]-, with the CAS registry number 75226-96-9, is also known as Acetic acid, (4-(2-hydroxy-4-methoxybenzoyl)phenoxy)-. This chemical's molecular formula is C16H14O6 and molecular weight is 302.28. What's more, its systematic name is [4-(2-hydroxy-4-methoxybenzoyl)phenoxy]acetic acid. Its classification code is: Drug/Therapeutic Agent.

Physical properties of Acetic acid,2-[4-(2-hydroxy-4-methoxybenzoyl)phenoxy]- are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 77.48 cm3; (15)Molar Volume: 225.1 cm3; (16)Polarizability: 30.71×10-24 cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.342 g/cm3; (19)Flash Point: 192.4 °C; (20)Enthalpy of Vaporization: 82.81 kJ/mol; (21)Boiling Point: 514.8 °C at 760 mmHg; (22)Vapour Pressure: 2.02E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(c1ccc(OC)cc1O)c2ccc(OCC(=O)O)cc2
(2)InChI: InChI=1/C16H14O6/c1-21-12-6-7-13(14(17)8-12)16(20)10-2-4-11(5-3-10)22-9-15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
(3)InChIKey: IOLLGHLUCUSEOR-UHFFFAOYAY 

The toxicity data is as follows:

 

Organism

 Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 825mg/kg (825mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 17, Pg. 496, 1979.