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Sodium 3,5-difluorobenzoate

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Name

Sodium 3,5-difluorobenzoate

EINECS N/A
CAS No. 530141-39-0 Density N/A
PSA 40.13000 LogP 0.32830
Solubility N/A Melting Point N/A
Formula C7H4F2O2.Na Boiling Point 243.2 °C at 760 mmHg
Molecular Weight 180.08 Flash Point 100.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 530141-39-0 (Sodium 3,5-difluorobenzoate) Hazard Symbols IrritantXi
Synonyms

Benzoicacid, 3,5-difluoro-, sodium salt (9CI);Sodium 3,5-difluorobenzoate;

 

Sodium 3,5-difluorobenzoate 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

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