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The Benzoic acid, zinc salt(2:1), with the CAS registry number 553-72-0 and EINECS registry number 209-047-3, has the systematic name and IUPAC name of zinc dibenzoate. It belongs to the product category of Organic-metal salt. And the molecular formula of the chemical is C14H10O4Zn. What's more, it can be prepared by Benzoic acid and Zinc oxide.
The characteristics of Benzoic acid, zinc salt(2:1) are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 111.4 °C; (14)Enthalpy of Vaporization: 51.4 kJ/mol; (15)Boiling Point: 249.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0122 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Zn+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
(2)InChI: InChI=1/2C7H6O2.Zn/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
(3)InChIKey: JDLYKQWJXAQNNS-NUQVWONBAC