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101-89-3 molecular structure
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2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]benzene-1-diazonium hydrogen sulfate

ChemBase ID: 130820
Molecular Formular: C14H14N4O4S
Molecular Mass: 334.35036
Monoisotopic Mass: 334.07357595
SMILES and InChIs

SMILES:
Cc1ccccc1/N=N/c1ccc(c(c1)C)[N+]#N.OS(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)O.N#[N+]c1ccc(cc1C)/N=N/c1ccccc1C
InChI:
InChI=1S/C14H13N4.H2O4S/c1-10-5-3-4-6-14(10)18-17-12-7-8-13(16-15)11(2)9-12;1-5(2,3)4/h3-9H,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b18-17+;
InChIKey:
PPTXFSQSISUDAU-ZAGWXBKKSA-M

Cite this record

CBID:130820 http://www.chembase.cn/molecule-130820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]benzene-1-diazonium hydrogen sulfate
2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]benzene-1-diazonium hydrogen sulfate
IUPAC Traditional name
2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]benzenediazonium hydrogensulfate
2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]benzenediazonium hydrogensulfate
Synonyms
2-Methyl-4-([2-methylphenyl]azo)benzenediazonium salt
4-Amino-2′,3-dimethylazobenzene diazotated
Azoic Diazo No. 4
Fast Garnet GBC sulfate salt
CAS Number
101-89-3
EC Number
202-985-4
MDL Number
MFCD00011883
PubChem SID
24894974
162225098
PubChem CID
66872
Color Index Number
37210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.209448  H Acceptors
H Donor LogD (pH = 5.5) 5.2424746 
LogD (pH = 7.4) 5.2424755  Log P 5.242476 
Molar Refractivity 96.1055 cm3 Polarizability 26.41454 Å3
Polar Surface Area 52.87 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 360 nm expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H350 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Compostion
Dye content, 75% expand Show data source
Empirical Formula (Hill Notation)
C14H14N4O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F8761 external link
包装
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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