2-methoxy-4-nitrobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate

• ChemBase ID: 105558
• Molecular Formular: C17H13N3O9S2
• Molecular Mass: 467.42982
• Monoisotopic Mass: 467.00932101
• SMILES: COc1cc(ccc1[N+]#N)[N+](=O)[O-].OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.COc1cc(ccc1[N+]#N)[N+](=O)[O-]
• InChI: InChI=1S/C10H8O6S2.C7H6N3O3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1
• InChIKey: AXKAZKNOUOFMLN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate
• IUPAC Traditional name: 2-methoxy-4-nitrobenzenediazonium 5-sulfonaphthalene-1-sulfonate
• Synonyms: 1-Amino-2-methoxy-4-nitrobenzene diazotated 1,5-naphthalenedisulfonate salt; 2-Methoxy-4-nitrobenzenediazonium 1,5-naphthalenedisulfonate salt; Fast red B salt; FAST RED B SALT; 1-氨基-2-甲氧基-4-硝基苯二重氮化物 1,5-萘二磺酸盐; 2-甲氧基-4-硝基苯二重氮化物 1,5-萘二磺酸盐; 固红 B 盐

Database IDs

• CAS Number: 49735-71-9
• MDL Number: MFCD00036469
• Beilstein Number: 1843247
• PubChem SID: 162094203; 24868323
• PubChem CID: 2724075
• Color Index Number: 37125

CALCULATED PROPERTIES

• Acid pKa: -2.7168899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4282577
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 62.6315 cm^3
• Polarizability: 26.987928 Å^3
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content 90-95%
• Grade: microreagent (for polyvalent phenols)
• Empirical Formula (Hill Notation): C7H6N3O3 · C10H7O6S2

DETAILS

MP Biomedicals - 02191234

C.I. 37125
1,5-Naphthalenedisulfonate salt
Dye content: 90-95%