Benzoic acid,3-(trifluoromethyl)-, sodium salt (1:1) (69226-41-1)

The Sodium 3-trifluoromethylbenzoate, with CAS registry number 69226-41-1, has the systematic name of sodium 3-(trifluoromethyl)benzoate. And its IUPAC name is the same one. Besides this, it is also called Benzoic acid, 3-(trifluoromethyl)-, sodium salt (1:1). And the chemical formula of this chemical is C₈H₄F₃NaO₂.

Physical properties of Sodium 3-trifluoromethylbenzoate: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/LogD (pH 7.4): -0.08; (5)ACD/BCF (pH 5.5): 1.96; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.28; (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)Enthalpy of Vaporization: 50.15 kJ/mol; (14)Vapour Pressure: 0.0241 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].FC(F)(F)c1cccc(C([O-])=O)c1
(2)InChI: InChI=1/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
(3)InChIKey: FETAXBXCYXFUNC-REWHXWOFAD
(4)Std. InChI: InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
(5)Std. InChIKey: FETAXBXCYXFUNC-UHFFFAOYSA-M

The toxicity data is as follows: