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4474-24-2 molecular structure
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disodium 3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfonatophenyl)amino]-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzene-1-sulfonate

ChemBase ID: 147415
Molecular Formular: C32H28N2Na2O8S2
Molecular Mass: 678.68286
Monoisotopic Mass: 678.10824643
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1c(cc(c(c1C)S(=O)(=O)[O-])C)C)C)S(=O)(=O)[O-])C.[Na+].[Na+]
Canonical SMILES:
O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cc(c(c1C)S(=O)(=O)[O-])C)Nc1c(C)cc(c(c1C)S(=O)(=O)[O-])C.[Na+].[Na+]
InChI:
InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChIKey:
UHXQPQCJDDSMCB-UHFFFAOYSA-L

Cite this record

CBID:147415 http://www.chembase.cn/molecule-147415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfonatophenyl)amino]-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzene-1-sulfonate
IUPAC Traditional name
disodium 3-({9,10-dioxo-4-[(2,4,6-trimethyl-3-sulfonatophenyl)amino]anthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonate
Synonyms
Acid Blue 80
CAS Number
4474-24-2
EC Number
224-748-4
MDL Number
MFCD00001192
PubChem SID
24852629
162241603
PubChem CID
20551
Color Index Number
61585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
210323 external link Add to cart Please log in.
Data Source Data ID
PubChem 20551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.3150175  H Acceptors 10 
H Donor LogD (pH = 5.5) 5.0881166 
LogD (pH = 7.4) 5.088102  Log P 6.3250875 
Molar Refractivity 167.3722 cm3 Polarizability 64.369675 Å3
Polar Surface Area 172.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 582 nm expand Show data source
λmax 627 nm (2nd) expand Show data source
RTECS
DB6083000 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
2 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 40% expand Show data source
Empirical Formula (Hill Notation)
C32H28N2Na2O8S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 210323 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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