Basic information
- Standard SMILES
CNc1cccc2c1C(=O)c1ccccc1C2=O- InChIKey
SVTDYSXXLJYUTM-UHFFFAOYSA-N- Molecular formula
- C15H11NO2
- Average molar mass
- 237.25 g/mol
- Monoisotopic mass
- 237.07897859
Names & identifiers
- Preferred name
- Solvent Red 111
- IUPAC
- 1-(methylamino)anthracene-9,10-dione
- English name
- Disperse Red 9
- Molecular formula
- C15H11NO2
- Molecular weight
- 237.25
Names & synonyms
82-38-21-(Methylamino)anthraquinoneDisperse red 9Supracet Pink RWaxoline Red MPC.I. Disperse Red 9Methane quinoneCelliton Pink RSolvent Red 111Macrolex Red GKayaset Red GDuranol Red GN
Show more names
SOVLENT RED 111C.I. Solvent Red 111S.R111Red GLoilredzmgsmokeredmc.i.60505oracetredg
Oracet Red GCelanthrene Red YWaxoline Red MAAMacrolex Red GSAmaplast Red AAPSmoke Red MSerilene Fast Pink BTN-Methyl-1-anthraquinonylamine
Database identifiers
- CAS
82-38-2- PubChem CID
- 6706
- DTXSID
DTXSID2052570- ChEMBL
CHEMBL1370390- UNII
- 5O1807MLL1
- EC Number
- 201-417-2
- Nikkaji
- J4.611F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 366
Experimental & physicochemical properties
Chemical ClassesDyes -> Anthraquinone Dyes
SpringerMaterials PropertiesBoiling point
LogP2.87
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Collision Cross Section151.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2052570]
Physicochemical properties
- Melting point
- 170 · 170-172°C
- Boiling point
- 379.79 °C · 379.79°C (rough estimate)
- Density
- 1.1469 · 1.1469 (rough estimate)
- vapor pressure
- 0 · 0-0Pa at 20-50℃
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- room temp
- form
- Powder
- pka
- 2.27 · 2.27±0.20(Predicted)
- color
- Orange to Brown
- Water Solubility
- 73.55 ug/L · 73.55ug/L(25 ºC)
- Henry's Law Constant
- 3.3 · 3.3×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C15H11NO2/c1-16-12-8-4-7-11-13(12)15(18)10-6-3-2-5-9(10)14(11)17/h2-8,16H,1H3
- InChIKey
- SVTDYSXXLJYUTM-UHFFFAOYSA-N
- SMILES
- CNc1cccc2C(=O)c3ccccc3C(=O)c12
- LogP
- 4.95 at · 4.95 at 23℃ and pH8.2
- CAS DataBase Reference
- 82 · 82-38-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 O1807MLL1 · 5O1807MLL1
- NIST Chemistry Reference
- 1 · 1-(N-Methylamino)-9,10-anthraquinone(82-38-2)
- EPA Substance Registry System
- 9 · C.I. Disperse Red 9 (82-38-2)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- RTECS
- 536600 · CB0536600
- TSCA
- TSCA listed
- HS Code
- 2922.39 · 2922.39.4500
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.4% (2135 of 2192) of all reports.
Not Classified
Aggregated GHS information provided per 2192 reports by companies from 8 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Anthraquinone, 1-methylamino
REACH registered substance: 1-(methylamino)anthraquinone (EC: 201-417-2)
9,10-Anthracenedione, 1-(methylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 1,4-Diaminoanthraquinone.
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB0536600
- hs_code
- 2922.39.4500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information9,10-Anthracenedione, 1-(methylamino)-: ACTIVE
Applications
Uses1-Methylaminoanthraquinone is an important intermediate for manufacturing solvent dyes and acid dyes.
Preparation methods
Preparation1-Chloroanthraquinoneor 9,10-Dioxo-9,10-dihydroanthracene-1-sulfonic acidin pressure and in the presence of antioxidants with Methanamine for processing.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
3 records
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