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CAS No.: | 499-57-0 |
---|---|
Name: | Sodium 3-fluorobenzoate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H4FNaO2 |
Molecular Weight: | 162.096 |
Synonyms: | Sodium 3-fluorobenzoate;Sodium m-fluorobenzoate;Benzoic acid, m-fluoro-, sodium salt (8CI);Benzoicacid, 3-fluoro-, sodium salt (9CI); |
Boiling Point: | 251.1 °C at 760 mmHg |
Flash Point: | 105.7 °C |
Hazard Symbols: | Xi |
PSA: | 40.13000 |
LogP: | 0.18920 |
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The CAS register number of Benzoic acid,3-fluoro-, sodium salt (1:1) is 499-57-0. It also can be called as Benzoic acid, m-fluoro-, sodium salt (8CI) and the systematic name about this chemical is sodium 3-fluorobenzoate. The molecular formula about this chemical is C7H4FNaO2 and the molecular weight is 162.09. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzoic acid,3-fluoro-, sodium salt (1:1) are: (1)ACD/LogP: 2.16; (2)ACD/LogD (pH 5.5): 0.53; (3)ACD/LogD (pH 7.4): -0.84; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 8.3; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 37.3 Å2; (12)Flash Point: 105.7 °C; (13)Enthalpy of Vaporization: 51.6 kJ/mol; (14)Boiling Point: 251.1 °C at 760 mmHg; (15)Vapour Pressure: 0.0109 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=C([O-])c1cc(F)ccc1
(2)InChI: InChI=1/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
(3)InChIKey: GCXUCULHJVOCJG-REWHXWOFAP
(4)Std. InChI: InChI=1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
(5)Std. InChIKey: GCXUCULHJVOCJG-UHFFFAOYSA-M