CAS No.28328-53-2,BUMETANIDE RELATED COMPOUND B (25 MG) (3-NITRO-4-PHENOXY-5-SULFAMOYLBENZOIC ACID) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	28328-53-2
Name:	BUMETANIDE RELATED COMPOUND B (25 MG) (3-NITRO-4-PHENOXY-5-SULFAMOYLBENZOIC ACID)
Article Data:	12

Formula:	C₁₃H₁₀N₂O₇S
Molecular Weight:	338.298
Synonyms:	Benzoicacid, 3-nitro-4-phenoxy-5-sulfamoyl- (8CI);3-Nitro-4-phenoxy-5-sulfamoylbenzoic acid;benzoic acid, 3-(aminosulfonyl)-5-nitro-4-phenoxy-;
EINECS:	248-970-6
Density:	1.585g/cm³
Melting Point:	251-253°C (dec.)
Boiling Point:	547.6 °C at 760 mmHg
Flash Point:	285 °C
PSA:	160.89000
LogP:	4.03700

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Specification

The Benzoic acid,3-(aminosulfonyl)-5-nitro-4-phenoxy-, with the CAS registry number 28328-53-2 and EINECS registry number 248-970-6, has the sydtematic name of 3-nitro-4-phenoxy-5-sulfamoylbenzoic acid. And the molecular formula of the chemical is C₁₃H₁₀N₂O₇S.

The characteristics of Benzoic acid,3-(aminosulfonyl)-5-nitro-4-phenoxy- are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.12; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 127.11 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 77.94 cm³; (15)Molar Volume: 213.3 cm³; (16)Polarizability: 30.9×10^-24cm³; (17)Surface Tension: 72.6 dyne/cm; (18)Density: 1.585 g/cm³; (19)Flash Point: 285 °C; (20)Enthalpy of Vaporization: 87.03 kJ/mol; (21)Boiling Point: 547.6 °C at 760 mmHg; (22)Vapour Pressure: 7.95E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(cc(c2Oc1ccccc1)S(=O)(=O)N)C(=O)O
(2)InChI: InChI=1/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)
(3)InChIKey: NXJUSSNAIUIVKY-UHFFFAOYAQ