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6359-97-3 molecular structure
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sodium 2,5-dichloro-4-[5-hydroxy-3-methyl-4-(2-phenyldiazen-1-yl)-1H-pyrazol-1-yl]benzene-1-sulfonate

ChemBase ID: 139506
Molecular Formular: C16H11Cl2N4NaO4S
Molecular Mass: 449.24371
Monoisotopic Mass: 447.97757549
SMILES and InChIs

SMILES:
Cc1c(c(n(n1)c1cc(c(cc1Cl)S(=O)(=O)[O-])Cl)O)/N=N/c1ccccc1.[Na+]
Canonical SMILES:
Cc1nn(c(c1/N=N/c1ccccc1)O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C16H12Cl2N4O4S.Na/c1-9-15(20-19-10-5-3-2-4-6-10)16(23)22(21-9)13-7-12(18)14(8-11(13)17)27(24,25)26;/h2-8,23H,1H3,(H,24,25,26);/q;+1/p-1
InChIKey:
VTTICLIVURCMBF-UHFFFAOYSA-M

Cite this record

CBID:139506 http://www.chembase.cn/molecule-139506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,5-dichloro-4-[5-hydroxy-3-methyl-4-(2-phenyldiazen-1-yl)-1H-pyrazol-1-yl]benzene-1-sulfonate
IUPAC Traditional name
sodium 2,5-dichloro-4-[5-hydroxy-3-methyl-4-(2-phenyldiazen-1-yl)pyrazol-1-yl]benzenesulfonate
Synonyms
Acid Yellow 14
CAS Number
6359-97-3
EC Number
228-818-5
MDL Number
MFCD05664256
PubChem SID
162233754
24880853
PubChem CID
23697321
Color Index Number
18960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
576336 external link Add to cart Please log in.
Data Source Data ID
PubChem 23697321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.0152717  H Acceptors
H Donor LogD (pH = 5.5) 1.9119396 
LogD (pH = 7.4) 0.9677707  Log P 2.1957998 
Molar Refractivity 103.6748 cm3 Polarizability 39.42921 Å3
Polar Surface Area 119.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
317 °C(lit.) expand Show data source
Absorption Wavelength
λmax 223 nm in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C16H11Cl2N4NaO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 576336 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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