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530141-39-0

Basic Information
CAS No.: 530141-39-0
Name: Sodium 3,5-difluorobenzoate
Molecular Structure:
Molecular Structure of 530141-39-0 (Sodium 3,5-difluorobenzoate)
Formula: C7H4F2O2.Na
Molecular Weight: 180.08
Synonyms: Benzoicacid, 3,5-difluoro-, sodium salt (9CI);Sodium 3,5-difluorobenzoate;
Boiling Point: 243.2 °C at 760 mmHg
Flash Point: 100.9 °C
Hazard Symbols: IrritantXi
PSA: 40.13000
LogP: 0.32830
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Specification

The Benzoic acid,3,5-difluoro-, sodium salt (1:1) has the CAS registry number 530141-39-0. This chemical's molecular formula is C7H4F2O2.Na and molecular weight is 180.08. What's more, its systematic name is Sodium 3,5-difluorobenzoate.

Physical properties of Benzoic acid,3,5-difluoro-, sodium salt (1:1) are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): -0.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.83; (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: 100.9 °C; (14)Enthalpy of Vaporization: 50.74 kJ/mol; (15)Boiling Point: 243.2 °C at 760 mmHg; (16)Vapour Pressure: 0.0175 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].Fc1cc(C([O-])=O)cc(F)c1
(2)InChI: InChI=1S/C7H4F2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,(H,10,11);/q;+1/p-1
(3)InChIKey: FXZLBDIGNGMDOK-UHFFFAOYSA-M