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49735-71-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:105558 http://www.chembase.cn/molecule-105558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
49735-71-9
MDL Number
MFCD00036469
Beilstein Number
1843247
PubChem SID
24868323
162094203
PubChem CID
2724075
Color Index Number
37125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.7168899  H Acceptors
H Donor LogD (pH = 5.5) -3.4282577 
LogD (pH = 7.4) -3.4282615  Log P 1.324536 
Molar Refractivity 62.6315 cm3 Polarizability 26.987928 Å3
Polar Surface Area 111.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
Dye Content 90-95% expand Show data source
Grade
microreagent (for polyvalent phenols) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H6N3O3 · C10H7O6S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02191234 external link
C.I. 37125
1,5-Naphthalenedisulfonate salt
Dye content: 90-95%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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