Chemical Name: ACID BLUE 113
Molecular Formula: C32H21N5Na2O6S2
Molecular Weight: 681.7
InChI Key: XPRMZBUQQMPKCR-UHFFFAOYSA-L
InChI: InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Product_Name:	Acid Blue 113
Flash_Point:	N/A
Melting_Point:	N/A
FW:	681.649
Density:	N/A
CAS:	3351-05-1
Bolling_Point:	N/A
MF:	C32H21N5Na2O6S2

Computational_Chemistry:	['1 . XlogP 7 ', '2 . Hydrogen Bond Donor Count 3 ', '3 . Hydrogen Bond Acceptor Count 11 ', '4 . Rotatable Bond Count 8 ', '5 . Isotope Atom Count 3 ', '6 . TPSA 170 ', '7 . Heavy Atom Count 45 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 1260 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 0 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
Molecular_Structure:	['. Molar refractive index 无可用 . Molar volume （cm ', '3/mol）无可用 . Parachor （902K）无可用 . Surface tension 无可用 . Dielectric constant （F/m）无可用偶极距（D）无可用 . Polarizability （10-24cm ', '3）无可用']
LogP:	10.61020
FW:	681.649
More_Info:	['1 . Appearance 绿光黑色粉末 ', '2 . Density（g/mLat 25°C）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,18mmHg）Unknow ', '7 . Refractive index（n20/D）Unknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,37ºC）Unknow ', '12 . Saturated vapor pressure（kPa,1144 ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（MPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow19. Solubility 可Soluble in Water ，Soluble in Ethanol ，也Soluble in 乙二醇 Ethyl ether ，微Soluble in 丙酮，Insoluble in 其他有机溶剂']
PSA:	192.63000
MF:	C32H21N5Na2O6S2
Exact_Mass:	681.072876