Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1)
Basic information
- CAS
15404-00-9- Standard SMILES
CCN(CC)CC.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
MMVUZMIOJNPDME-UHFFFAOYSA-N- Molecular formula
- C7H8O3S.C6H15N
- Average molar mass
- 273.39 g/mol
- Monoisotopic mass
- 273.13986477
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1)
- IUPAC
- N,N-diethylethanamine;4-methylbenzenesulfonic acid
- English name
- triethylammonium p-toluenesulphonate
- Molecular formula
- C13H23NO3S
- Molecular weight
- 273.39162
Names & synonyms
15404-00-9Triethylammonium p-toluenesulphonateEINECS 239-421-14-Methylbenzenesulfonic acid, triethylamine saltDTXSID7065883N,N-Diethylethanamine, 4-methylbenzenesulfonatep-toluenesulfonic acid triethylamine saltRefChem:564657DTXCID2034966239-421-1N,N-diethylethanamine;4-methylbenzenesulfonic acidBenzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine
Show more names
triethylammonium tosylateTriethylammonium p-toluenesulfonateN,N-diethylethanamine,4-methylbenzenesulfonicaciBenzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1)
triethyl ammonium tosylateSCHEMBL593976triethylamine p-toluenesulphonate4-Methylbenzene-1-sulfonic acid--N,N-diethylethanamine (1/1)triethylammonium p-toluenesulphonate;Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1);4-Methylbenzenesulfonic acid, triethylamine salt;Einecs 239-421-1;N,N-Diethylethanamine, 4-methylbenzenesulfonate;Triethylammonium p-toluenesulfonate
Database identifiers
- CAS
15404-00-9- PubChem CID
- 161127
- DTXSID
DTXSID7065883- EC Number
- 239-421-1
Properties
Computed structural properties
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 232
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 36 · 36-40 °C
- Water Solubility
- 1000 g/L · 1000g/L at 20℃
- LogP
- -2.9 at · -2.9 at 20℃
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1) (15404-00-9)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501
- TSCA
- TSCA listed
- REACH Registrations
- Active
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
Danger
H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Ethanamine, N,N-diethyl-, 4-methylbenzenesulfonate
Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1) 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: Triethylammonium p-toluenesulphonate (EC: 239-421-1)
Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1): 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.
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazard Classes and CategoriesAcute Tox. 4 (98.9%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesCatalyst
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzenesulfonic acid, 4-methyl-, compd. with N,N-diethylethanamine (1:1): ACTIVE
Related reactions
1 records
Compound notes
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