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73424-02-9

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Basic Information
CAS No.: 73424-02-9
Name: 4-methoxybenzoic acid
Molecular Structure:
Molecular Structure of 73424-02-9 (4-methoxybenzoic acid)
Formula: C16H14CuO6
Molecular Weight: 365.8248
Synonyms: Benzoicacid, 4-methoxy-, copper(2+) salt (9CI);Copper p-anisate (7CI);Copper (II)4-methoxybenzoate;copper(2+) bis(4-methoxybenzoate);copper 4-methoxybenzoate;
Boiling Point: 278.3 °C at 760 mmHg
Flash Point: 115.5 °C
PSA: 46.53000
LogP: 1.39340
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Specification

The Benzoic acid,4-methoxy-, copper(2+) salt (2:1), with the CAS registry number 73424-02-9, has the systematic name of copper(2+) bis(4-methoxybenzoate). It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C16H14CuO6.

The characteristics of Benzoic acid,4-methoxy-, copper(2+) salt (2:1) are as followings: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): -0.76; (5)ACD/BCF (pH 5.5): 1.57; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å2; (13)Flash Point: 115.5 °C; (14)Enthalpy of Vaporization: 54.6 kJ/mol; (15)Boiling Point: 278.3 °C at 760 mmHg; (16)Vapour Pressure: 0.00206 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cu+2].[O-]C(=O)c1ccc(OC)cc1.[O-]C(=O)c1ccc(OC)cc1
(2)InChI: InChI=1/2C8H8O3.Cu/c2*1-11-7-4-2-6(3-5-7)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2
(3)InChIKey: VXAXWWRTVUVDTR-NUQVWONBAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   Cesko-Slovenska Farmacie. Vol. 31, Pg. 236, 1982.
mouse LD50 subcutaneous 600mg/kg (600mg/kg)   Cesko-Slovenska Farmacie. Vol. 31, Pg. 236, 1982.