Name: BARIUM BENZOATE
SKU: 533-00-6

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Basic Information

Molecular Structure:
CAS No.:	533-00-6
Name:	BARIUM BENZOATE

Formula:	C₁₄H₁₀BaO₄
Molecular Weight:	379.561
Synonyms:	Bariumbenzoate (7CI);Benzoic acid, barium salt (8CI,9CI);Barium dibenzoate;
EINECS:	208-551-0
Density:	2[at 20℃]
Boiling Point:	249.3 °C at 760 mmHg
Flash Point:	111.4 °C
Solubility:	3.4-51.3g/L at 20℃
Appearance:	fine, white powder
PSA:	52.60000
LogP:	2.61540

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Specification

The Benzoic acid, bariumsalt is an organic compound with the formula C₁₄H₁₀BaO₄. The systematic name of this chemical is Barium dibenzoate. With the CAS registry number 533-00-6, it is also named as Bariumdibenzoat. The category of the product is Organic-metal salt. Besides, its molecular weight is 379.55.

The physical properties of Benzoic acid, bariumsalt are: (1)ACD/LogP: 1.90; (2)ACD/LogD (pH 5.5): 0.58; (3)ACD/LogD (pH 7.4): -0.98; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.43; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 37.3 Å²; (12)Flash Point: 111.4 °C; (13)Enthalpy of Vaporization: 51.4 kJ/mol; (14)Boiling Point: 249.3 °C at 760 mmHg; (15)Vapour Pressure: 0.0122 mmHg at 25 °C.

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