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6247-28-5 molecular structure
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2-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]-4,6-dinitrophenol

ChemBase ID: 104378
Molecular Formular: C13H10N4O6
Molecular Mass: 318.2417
Monoisotopic Mass: 318.06003406
SMILES and InChIs

SMILES:
Cc1ccc(O)c(c1)/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(c(c1)/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])O
InChI:
InChI=1S/C13H10N4O6/c1-7-2-3-12(18)9(4-7)14-15-10-5-8(16(20)21)6-11(13(10)19)17(22)23/h2-6,18-19H,1H3
InChIKey:
FOKSPEFAGGJDHP-UHFFFAOYSA-N

Cite this record

CBID:104378 http://www.chembase.cn/molecule-104378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]-4,6-dinitrophenol
IUPAC Traditional name
2-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]-4,6-dinitrophenol
Synonyms
MORDANT BROWN 6
4,6-Dinitro-4′-methyl-2,2′-azodiphenol
Mordant brown 6
CAS Number
6247-28-5
MDL Number
MFCD01104111
PubChem SID
162091453
PubChem CID
9575888
Color Index Number
11875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9575888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 4.1653986  Molar Refractivity 84.0294 cm3
Polarizability 28.486643 Å3 Polar Surface Area 156.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 2.569608  H Acceptors
H Donor LogD (pH = 5.5) 2.366297 
LogD (pH = 7.4) 2.3339303 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
Dye Content ~20% expand Show data source
Compostion
Dye content, 20% expand Show data source
Certificate of Analysis
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Empirical Formula (Hill Notation)
C13H10N4O6 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155728 external link
C.I. 11875 (4-6-Dinitro-4'-methyl-2,2'-azodiphenol) Dye content: ~ 20%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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