CAS No.54992-23-3,Sodium nifurstylenate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54992-23-3
Name:	Sodium nifurstylenate

Formula:	C₁₃H₈NNaO₅
Molecular Weight:	281.20
Synonyms:	Benzoic acid,4-[2-(5-nitro-2-furanyl)ethenyl]-, sodium salt (9CI);Nifurstyrenate sodium;Sodium nifurstyrenate;
Boiling Point:	454.4 °C at 760 mmHg
Flash Point:	228.6 °C
PSA:	99.09000
LogP:	2.24490

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Specification

The Sodium nifurstylenate with the CAS number 54992-23-3 is also called Benzoic acid,4-[2-(5-nitro-2-furanyl)ethenyl]-, sodium salt (1:1). Both the systematic name and IUPAC name are sodium 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoate. Its molecular formula is C₁₃H₈NNaO₅.

The properties of the Sodium nifurstylenate are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 14.05; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 99.47; (8)ACD/KOC (pH 7.4): 2.66; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 96.26 Å²; (13)Enthalpy of Vaporization: 75.23 kJ/mol; (14)Vapour Pressure: 4.78×10^-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=[N+]([O-])c2oc(/C=C/c1ccc(C([O-])=O)cc1)cc2
(2)InChI: InChI=1/C13H9NO5.Na/c15-13(16)10-4-1-9(2-5-10)3-6-11-7-8-12(19-11)14(17)18;/h1-8H,(H,15,16);/q;+1/p-1/b6-3+;
(3)InChIKey: FGNXRHWAZABZSZ-LXUQIILRBX