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547-57-9 molecular structure
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sodium 4-[(E)-2-[4-(phenylamino)phenyl]diazen-1-yl]benzene-1-sulfonate

ChemBase ID: 53543
Molecular Formular: C18H14N3NaO3S
Molecular Mass: 375.37683
Monoisotopic Mass: 375.0653566
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1)[O-].[Na+]
Canonical SMILES:
[O-]S(=O)(=O)c1ccc(cc1)/N=N/c1ccc(cc1)Nc1ccccc1.[Na+]
InChI:
InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKey:
MLVYOYVMOZFHIU-ANVLNOONSA-M

Cite this record

CBID:53543 http://www.chembase.cn/molecule-53543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-[(E)-2-[4-(phenylamino)phenyl]diazen-1-yl]benzene-1-sulfonate
sodium 4-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzene-1-sulfonate
IUPAC Traditional name
sodium 4-[(E)-2-[4-(phenylamino)phenyl]diazen-1-yl]benzenesulfonate
sodium 4-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzenesulfonate
potassium 4-{2-[4-(phenylamino)phenyl]diazen-1-yl}benzenesulfonate
Synonyms
Sodium 4-[(4-anilinophenyl)diazenyl]-benzenesulfonate
4-[(4-Anilinophenyl)azo]benzenesulfonic acid sodium salt
Orange IV
Tropaeolin OO
Tropaeolin
Acid Orange 6
C.I. 13080
ORANGE IV SODIUM SALT
ORANGE IV
4-[(4-苯胺基苯基)偶氮]苯磺酸 钠盐
橙黄 IV
金莲橙 OO
CAS Number
547-57-9
554-73-4
EC Number
208-924-8
209-071-4
MDL Number
MFCD00038130
Beilstein Number
3831566
PubChem SID
24860602
162058306
PubChem CID
23668839
Color Index Number
13080

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8180122  H Acceptors
H Donor LogD (pH = 5.5) 2.6236236 
LogD (pH = 7.4) 2.6235738  Log P 3.1735058 
Molar Refractivity 98.364 cm3 Polarizability 36.7789 Å3
Polar Surface Area 93.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
S. No.: 179 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DB6145180 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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 expand Show data source
TSCA Listed
false 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
Grade
indicator expand Show data source
Certificate of Analysis
Download expand Show data source
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Suitability
passes test for change expand Show data source
Empirical Formula (Hill Notation)
C18H14N3NaO3S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02195360 external link
C.I. 13080
(Tropaeolin; Acid Orange 5; Tropaelin OO)
Sodium Salt
MP Biomedicals - 05215107 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 31052 external link
General description
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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