Basic Blue 99
Basic information
- CAS
68123-13-7- Standard SMILES
C[N+](C)(C)c1cccc(N=C2C=C(N)c3c(O)c(Br)cc(N)c3C2=O)c1.[Cl-]- InChIKey
RFQSMLBZXQOMKK-UHFFFAOYSA-N- Molecular formula
- C19H20BrN4O2.Cl
- Average molar mass
- 451.7 g/mol
- Monoisotopic mass
- 450.04582
Overview
causes contact dermatitis; structure given in first source
Names & identifiers
- Preferred name
- Basic Blue 99
- IUPAC
- [3-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
- English name
- BASIC BLUE 99
- Molecular formula
- C19H20BrClN4O2
- Molecular weight
- 451.75
Names & synonyms
Basic blue 9968123-13-7C.I. Basic Blue 99Jarocol Steel BlueP0U7VBC51ECI 56059DTXSID60874042ARIANOR STEEL BLUE 306004Benzenaminium, 3-((4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-oxo-2-naphthalenyl)amino)-N,N,N-trimethyl-, chlorideBenzenaminium, 3-((4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-oxo-2-naphthalenyl)amino)-N,N,N-trimethyl-, chloride (1:1)RefChem:116616DTXCID801012177
Show more names
BB-99C.I.BasicBlue99ARIANORSTEELBLUEBasic blue 99 (C.I. 56059)C.I.Basic Blue 99:C.I.56059n,n-trimethyl-alenyl)amino]-chloride
268-544-3[3-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium;chloride3-((4-Amino-6-bromo-1-hydroxy-8-imino-5-oxo-5,8-dihydronaphthalen-2-yl)amino)-N,N,N-trimethylbenzenaminium chlorideArianor Steel BlueBASICBLUE99UNII-P0U7VBC51EEINECS 268-544-3SCHEMBL456881
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 628
Experimental & physicochemical properties
Chemical ClassesDyes -> Other Dyes
Cosmetics
Cosmetic ingredients (Basic Blue 99) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
Physical DescriptionBlack odorless powder; [EC: SCCS - Opinion]
Physicochemical properties
- Boiling point
- 724.99 ℃[at · 724.99℃[at 101 325 Pa]
- Density
- 2.19 · 2.19[at 20℃]
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture and light
- Appearance
- Brown to black Solid
- Water Solubility
- 1.37 g/L · 1.37g/L
- Cosmetics Ingredients Functions
- HAIR DYEINGHAIR CONDITIONING
- Cosmetic Ingredient Review (CIR)
- 99 · BASIC BLUE 99 (68123-13-7)
- LogP
- -0.88 · -0.88
- EWG's Food Scores
- 3 · 3
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 1.2% (1 of 83) of reports.
Danger
H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenaminium, 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-oxo-2-naphthalenyl)amino]-N,N,N-trimethyl-, chloride (1:1)
REACH registered substance: 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-oxo-2-naphtyl)amino]-N,N,N-trimethylanilinium chloride (EC: 268-544-3)
Benzenaminium, 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-oxo-2-naphthalenyl)amino]-N,N,N-trimethyl-, chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Immunologic, occupational contact urticaria documented; [Kanerva, p. 219] Possesses moderate to strong sensitizing potential; [ToxPlanet: Danish Ministry of the Environment] A mixture of over 20 compounds, with considerable variation of composition in the batches tested; [EC: SCCS - Opinion]
Hazard Classes and CategoriesEye Dam. 1 (97.6%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Toxicity Summary
Chemistry & industry
Uses & manufacturing
Uses
CIR ingredient: Basic Blue 99
Used as a hair dye; [Danish Ministry of the Environment]
Dressing Hair [Category: Other]
Household ProductsInformation on 9 consumer products that contain Basic Blue 99 in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing InformationBenzenaminium, 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-oxo-2-naphthalenyl)amino]-N,N,N-trimethyl-, chloride (1:1): ACTIVE
Applications
DescriptionBasic Blue 99 is the naphthoquinoneimine color
Suppliers
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Related reactions
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Compound notes
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