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1658-56-6 molecular structure
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sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate

ChemBase ID: 103691
Molecular Formular: C20H13N2NaO4S
Molecular Mass: 400.38299
Monoisotopic Mass: 400.04937219
SMILES and InChIs

SMILES:
[Na+].Oc1ccc2ccccc2c1/N=N/c1c2ccccc2c(cc1)S(=O)(=O)[O-]
Canonical SMILES:
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)[O-])cccc2.[Na+]
InChI:
InChI=1S/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,23H,(H,24,25,26);/q;+1/p-1
InChIKey:
LGZQSRCLLIPAEE-UHFFFAOYSA-M

Cite this record

CBID:103691 http://www.chembase.cn/molecule-103691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
IUPAC Traditional name
potassium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
Synonyms
4-(2-Hydroxy-1-naphthylazo)-1-naphthalenesulfonic acid sodium salt
ACID RED 88
AR88
Acid Red 88
CAS Number
1658-56-6
EC Number
216-760-3
MDL Number
MFCD00004070
PubChem SID
162090456
24851679
PubChem CID
23670762
Color Index Number
15620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23670762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.7118075  H Acceptors
H Donor LogD (pH = 5.5) 2.8590384 
LogD (pH = 7.4) 2.8590198  Log P 3.318218 
Molar Refractivity 104.7591 cm3 Polarizability 41.674294 Å3
Polar Surface Area 102.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
280 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 505 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
QK2420000 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 ~75% expand Show data source
Compostion
Dye content, 75% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC10H6N=NC10H6SO3Na expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152608 external link
C.I. 15620
Dye content: ~ 75%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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