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108731-70-0

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Basic Information
CAS No.: 108731-70-0
Name: Fomesafen sodium
Molecular Structure:
Molecular Structure of 108731-70-0 (Fomesafen sodium)
Formula: C15H9ClF3N2NaO6S
Molecular Weight: 460.74
Synonyms: Benzamide,5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitro-, sodiumsalt (9CI);Fomesafen sodium;
Melting Point: 220 to 221oC
Boiling Point: 531.4 °C at 760 mmHg
Flash Point: 275.2 °C
PSA: 117.88000
LogP: 5.52940
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Specification

The Fomesafen sodium is an organic compound with the formula C15H9ClF3N2NaO6S. The IUPAC name of this chemical is sodium (1Z)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzenecarboximidate. With the CAS registry number 108731-70-0, it is also named as benzamide, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(methylsulfonyl)-2-nitro-, sodium salt (1:1).

Physical properties about Fomesafen sodium are: (1)ACD/LogP: 3.58; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 130.16 Å2; (10)Flash Point: 275.2 °C; (11)Enthalpy of Vaporization: 84.93 kJ/mol; (12)Boiling Point: 531.4 °C at 760 mmHg; (13)Vapour Pressure: 4.04E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].Clc2cc(ccc2Oc1cc(C(/[O-])=N/S(=O)(=O)C)c([N+]([O-])=O)cc1)C(F)(F)F
(2)InChI: InChI=1/C15H10ClF3N2O6S.Na/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19;/h2-7H,1H3,(H,20,22);/q;+1/p-1
(3)InChIKey: CRHGSCXKJPJNAB-REWHXWOFAN
(4)Std. InChI: InChI=1S/C15H10ClF3N2O6S.Na/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19;/h2-7H,1H3,(H,20,22);/q;+1/p-1
(5)Std. InChIKey: CRHGSCXKJPJNAB-UHFFFAOYSA-M