Basic information
- CAS
101-11-1- Standard SMILES
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1- InChIKey
BQGRVFPPZJPWPB-UHFFFAOYSA-N- Molecular formula
- C15H17NO3S
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.09291458
Names & identifiers
- Preferred name
- 3-((Ethylphenylamino)methyl)benzenesulfonic acid
- IUPAC
- 3-[(N-ethylanilino)methyl]benzenesulfonic acid
- English name
- N-Ethyl-N-benzylaniline-3'-sulfonic acid
- Molecular formula
- C15H17NO3S
- Molecular weight
- 291.37
Names & synonyms
101-11-13-((Ethylphenylamino)methyl)benzenesulfonic acidBenzenesulfonic acid, 3-[(ethylphenylamino)methyl]-DTXSID5029136UNII-9CA7X98HXU9CA7X98HXUEINECS 202-916-8Benzenesulfonic acid, 3-((ethylphenylamino)methyl)-N-ETHYL-N-(3-SULFOBENZYL)ANILINEDTXCID409136alpha-(N-Ethylanilino)-m-toluenesulfonic acid.alpha.-(N-Ethylanilino)-m-toluenesulfonic acid
Show more names
EBASA4-Amino-2-nitrodipheN-ETHYL-N-(M-SULFOBENZYL)ANILINEN-ETHYL-N(3'-SULFOBENZYL)-ANILINEN-ETHYL-N-(3'SULFONBENZYL)-ANILINEN-ETHYL-N-(M-TOLYLSULFONYL)ANILINEN-Ethyl-N-(3'-Sulfo) BenzylanilineN-Ethyl-N-phenyl-3-sulfobenzylamineN-Ethyl-N-Benzylaniline-3'-Sulfo AcidN-Benzyl-N-ethylaniline-3'-sulfonic acid
m-Toluenesulfonic acid, alpha-(N-ethylanilino)-.ALPHA.-N-ETHYLANILINOTOLUENE-3-SULFONIC ACIDN-ETHYL-N-BENZYLAMINOBENZENE-3'-SULFONIC ACIDM-TOLUENESULFONIC ACID, .ALPHA.-(N-ETHYLANILINO)-3-[(ethylphenylamino)methyl]benzenesulfonic acidRefChem:92020ALPHA-N-ETHYLANILINOTOLUENE-3-SULFONIC ACID202-916-8
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 384
Experimental & physicochemical properties
Physical DescriptionDry Powder
Collision Cross Section174.9 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5029136]
Physicochemical properties
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- pka
- -0.78 · -0.78±0.18(Predicted)
- form
- Solid
- color
- White to Pale Beige
- CAS DataBase Reference
- 101 · 101-11-1(CAS DataBase Reference)
- FDA UNII
- 9 CA7X98HXU · 9CA7X98HXU
- EPA Substance Registry System
- .alpha.-(N-Ethylanilino)-m-toluenesulfonic acid (101-11-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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% (2008 of 2008) of all reports.
Not Classified
Aggregated GHS information provided per 2008 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: α-N-ethylanilinotoluene-3-sulphonic acid (EC: 202-916-8)
Benzenesulfonic acid, 3-(ethylphenylamino)methyl-: 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.
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesDye
General Manufacturing Information
Food, beverage, and tobacco product manufacturing
Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]-: ACTIVE
Applications
UsesN-Ethyl-N-benzylaniline-3'-sulfonic acid is used as intermediate used in the production of the food dye Brilliant Blue.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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