Benzoic acid, calciumsalt (2:1)

The Calcium benzoate with the CAS number 2090-05-3 is also called Benzoic acid, calciumsalt (2:1). Its EINECS registry number is 218-235-4. The molecular formula is C₁₄H₁₂CaO₄. This chemical is refers to the calcium salt of benzoic acid. It is used as a preservative in the food industry.

Properties of the Calcium benzoate computed from structure: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 0; (4)Exact Mass: 282.0205; (5)MonoIsotopic Mass: 282.0205; (6)Topological Polar Surface Area: 80.3; (7)Heavy Atom Count: 19; (8)Formal Charge: 0; (9)Complexity: 98; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 3.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
(2)InChI: InChI=1/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
(3)InChIKey: NSQPPSOSXWOZNH-NUQVWONBAQ