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| CAS No.: | 6185-28-0 |
|---|---|
| Name: | Sodium 2,6-difluorobenzoate |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H3F2NaO2 |
| Molecular Weight: | 180.086 |
| Synonyms: | Sodium 2,6-difluorobenzoate; |
| Boiling Point: | 231 °C at 760 mmHg |
| Flash Point: | 93.5 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 40.13000 |
| LogP: | 0.32830 |
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Specification
The Benzoic acid, 2, 6-difluoro-, sodium salt (1:1) has CAS registry number 6185-28-0. This chemical's molecular formula is C7H3F2NaO2 and molecular weight is 180.08. What's more, its systematic name is Sodium 2, 6-difluorobenzoate. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzoic acid, 2, 6-difluoro-, sodium salt (1:1) are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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: 93.5 °C; (14)Enthalpy of Vaporization: 49.42 kJ/mol; (15)Boiling Point: 231 °C at 760 mmHg; (16)Vapour Pressure: 0.0358 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].O=C([O-])c1c(F)cccc1F
(2) InChI: InChI=1/C7H4F2O2.Na/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
(3) InChIKey: NSAGNHHXPUCREY-REWHXWOFAG