Basic information
- CAS
3536-49-0- Standard SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1.[Ca+2]- InChIKey
RTMBGDBBDQKNNZ-UHFFFAOYSA-L- Molecular formula
- C54H62CaN4O14S4
- Average molar mass
- 1,159.4 g/mol
- Monoisotopic mass
- 1,158.2771282
Overview
C.I. Acid Blue 3 is a diarylmethane.
Names & identifiers
- Preferred name
- Acid Blue 3
- IUPAC
- calcium bis(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate)
- English name
- PATENT BLUE V
- Molecular formula
- C27H34CaN2O7S2
- Molecular weight
- 602.77
Names & synonyms
Patent Blue VAcid blue 3Carmine Blue VMerantine Blue VSolar Pure Blue VXSchultz No. 826Patent Blue V and LMitsui Acid Pure Blue VXNew Patent Blue A-CE ExtraNew Patent Blue Extra Pure ANSC 5010EINECS 222-573-8
Show more names
PATENT BLUEPATENT BLUE V CALCIUM SALTc.i.712bluezn3l-blau3C.l.42051ACID BLUE V
Patent Blue 5NSC 75430Alphazurine 2 G (C.I. 42051)8QE473DV1ZC.I. 712CI 42051C.I. 42051E 131
Database identifiers
- CAS
3536-49-0- PubChem CID
- 77073
- DTXSID
DTXSID00873918- ChEBI
CHEBI:187511- UNII
- 8QE473DV1Z
- EC Number
- 222-573-8
Properties
Computed structural properties
- Topological polar surface area
- 315 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 14
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 1,070
Experimental & physicochemical properties
CosmeticsCosmetic colorant; Hair dyeing
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Physical DescriptionDark blue powder or granules
Physicochemical properties
- Melting point
- 200 °C · 200 °C
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- 83.33 mg/mL · DMSO : 83.33 mg/mL (143.49 mM)
- Colour Index
- 42051 · 42051
- form
- Solid
- color
- Brown to black
- Water Solubility
- 20.98 g/L · 20.98g/L at 20℃
- BRN
- 4108121 · 4108121
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- Cosmetics Ingredients Functions
- HAIR DYEINGCOLORANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (182 of 182) of all reports.
Not Classified
Aggregated GHS information provided per 182 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt, calcium salt (2:1)
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Bis[hydrogen [4-[4-(diethylamino)-5'-hydroxy-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium], calcium salt (EC: 222-573-8)
Acid blue 3: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- KH2752000
- risk_code
- 40
- hazard_code
- Xn
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.
Uses & manufacturing
Use Classification
Food additives
Food Additives -> COLOUR -> JECFA Functional Classes
Food Additives -> COLOUR -> JECFA Functional Classes
Cosmetics -> Cosmetic colorant; Hair dyeing
General Manufacturing InformationEthanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, calcium salt (2:1): ACTIVE
Applications
Usesdouble labeled product for electron microscopy and fluorescence research
UsesPatent Blue V (CAS# 3536-49-0) is a water-soluble food colouring. Patent Blue V has also been used as a standard for high-performance liquid chromatography-diode array detection for dating of paper ink. Dyes and metabolites, Environmental Testing
Preparation methods
Preparation(a) 3-Nitrobenzaldehydeand N,N-diethylbenzenamine (2 Moore) condensation, then reduction, then the amino diazotization and then translate into hydroxyl compound, and then two stlfonation, finally will product into calcium salt, and segregation and oxidation; (b)3-Hydroxybenzaldehyde and N,N-diethylbenzenamine (2 Moore) condensation, and then two stlfonation, into calcium salt and oxidation. The dyes can also be as sodium salting out.
Upstream & downstream products
Related reactions
5 records
Compound notes
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