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Evans blue free acid , CAS No.6968-33-8

COA

Cas Number: 6968-33-8
Molecular Weight: 872.9
PubChem CID: 3315

In stock

Item Number

E667793

Grouped product items
SKU	Size	Availability	Price	Qty
E667793-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
E667793-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	Evans blue free acid \| D56DN867MV \| Azovan Blue \| NSC-65849 \| UNII-D56DN867MV \| Evans Blue (Tetrasodium salt) \| NSC65849 \| Diazobleu \| Evablin \| NSC 65849 \| C.I. Direct Blue 53 (Tetrasodium salt) \| Diamine Sky Blue FF \| C.I. DIRECT BLUE 53 \| NSC8680 \| 1,3

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Biphenyls and derivatives
      - Level5 Benzidines
        Level6 3,3'-disubstituted benzidines

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Biphenyls and derivatives
Intermediate Tree Nodes	Benzidines
Direct Parent	3,3'-disubstituted benzidines
Alternative Parents	1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-4-unsubstituted benzenoids Toluenes Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Primary amines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	3,3'-disubstituted benzidine - Naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - 2-naphthalene sulfonate - 1-naphthol - Naphthalene - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-4-unsubstituted benzenoid - Toluene - Organosulfonic acid - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
External Descriptors	bis(azo) compound - azobenzenes - biphenyls - primary arylamine - naphthalenesulfonic acid - naphthols - aminonaphthalene
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
INCHI	InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey	COXVTLYNGOIATD-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
Isomeric SMILES	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
Molecular Weight	872.9
Reaxy-Rn	1838846
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1838846&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	872.900 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	9
Exact Mass	872.055 Da
Monoisotopic Mass	872.055 Da
Topological Polar Surface Area	393.000 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1840.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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