Basic information
- Standard SMILES
CCN(CCO)c1ccc(N=Nc2sc3cc(OC)ccc3[n+]2C)cc1.COS(=O)(=O)[O-]- InChIKey
MHOFGBJTSNWTDT-UHFFFAOYSA-M- Molecular formula
- C19H23N4O2S.CH3O4S
- Average molar mass
- 482.6 g/mol
- Monoisotopic mass
- 482.12937655
Names & identifiers
- Preferred name
- Basic Blue 41
- IUPAC
- 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethanol;methyl sulfate
- English name
- BASIC BLUE 41 (C.I. 11105)
- Molecular formula
- C20H26N4O6S2
- Molecular weight
- 482.57
Names & synonyms
Show more names
Database identifiers
- CAS
12270-13-2- PubChem CID
- 83008
- DTXSID
DTXSID3051624- ChEMBL
CHEMBL259143- UNII
- 1ECX0J387P
- EC Number
- 235-546-0
Properties
Computed structural properties
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 550
Experimental & physicochemical properties
Physicochemical properties
- Density
- 1.35 · 1.35[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 20℃
- Colour Index
- 11105 · 11105
- Water Solubility
- 46 g/L · 46g/L at 20℃
- Cosmetics Ingredients Functions
- HAIR DYEING
- InChIKey
- MHOFGBJTSNWTDT-UHFFFAOYSA-M
- SMILES
- S([O-])(=O)(=O)OC.C[N+]1=C(SC2C=C(OC)C=CC1=2)/N=N/C1C=CC(N(CC)CCO)=CC=1
- LogP
- -1.6 at · -1.6 at 20℃
- CAS DataBase Reference
- 12270 · 12270-13-2
- FDA UNII
- 1 ECX0J387P · 1ECX0J387P
- EPA Substance Registry System
- 41 · C.I. Basic Blue 41 (12270-13-2)
- Symbol(GHS)
- 8 · GHS08,GHS07,GHS09,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H302-H314-H410-H400-H373
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P305+P351+P338-P310-P260-P314-P501-P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (4 of 208) of reports.
Danger
H302 (65.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 208 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzothiazolium, 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate (salt)
REACH registered substance: 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium methyl sulphate (EC: 235-546-0)
Benzothiazolium, 2-4-ethyl(2-hydroxyethyl)aminophenylazo-6-methoxy-3-methyl-, methyl sulfate (salt): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07,GHS09,GHS05
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard statements
- H318-H302-H314-H410-H400-H373
- REACH Registrations
- Active
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P305+P351+P338-P310-P260-P314-P501-P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501
Chemistry & industry
Uses & manufacturing
Applications
UsesBasic Blue 41. tech. (cas# 12270-13-2) is a useful research chemical. Dyes and metabolites.
Preparation methods
PreparationN1,N3-dip-tolylbenzene-1,3-diamine and N-phenyl-2-naphthylamine reaction, its product and the N1,N1-diethylbenzene-1,4-diamine condensation.
Upstream & downstream products
Upstream raw materials
Suppliers33 total
Related reactions
No reaction records under the current filter.
Linked notes
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