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CAS No.: | 530141-39-0 |
---|---|
Name: | Sodium 3,5-difluorobenzoate |
Molecular Structure: | |
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: | Xi |
PSA: | 40.13000 |
LogP: | 0.32830 |
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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