Basic information
- Standard SMILES
CCc1ccc(S(=O)(=O)O)cc1- InChIKey
BRIXOPDYGQCZFO-UHFFFAOYSA-N- Molecular formula
- C8H10O3S
- Average molar mass
- 186.23 g/mol
- Monoisotopic mass
- 186.03506535
Names & identifiers
- Preferred name
- 4-Ethylbenzenesulfonic acid
- IUPAC
- 4-ethylbenzenesulfonic acid
- English name
- 4-Ethylbenzenesulfonic acid
- Molecular formula
- C8H10O3S
- Molecular weight
- 186.23
Names & synonyms
4-ETHYLBENZENESULFONIC ACID98-69-1p-Ethylbenzenesulfonic acidBenzenesulfonic acid, 4-ethyl-Phenylethane-p-sulfonateBenzenesulfonic acid, p-ethyl-DTXSID4046571XIG6VCJ1KCp-Ethylbenzenesulphonic acidBenzenesulfonic acid, ethyl-ETHYLBENZENESULFONIC ACIDHSDB 5320
Show more names
p-ethyl-benzenesulfonicaci4-ethyl-benzenesulfonicaci4-ETHYLBENZENESULFONIC ACID TECH 95%4-ETHYLBENZENESULFONIC ACID, TECH., 95%4-Ethylbenzenesulfonic acid technical grade, 95%
EINECS 202-693-7DTXCID2026571EINECS 260-690-6PhenylethanepsulfonatepEthylbenzenesulfonic acidRefChem:522849Benzenesulfonic acid, pethylBenzenesulfonic acid, 4ethyl
Database identifiers
- CAS
57352-34-8、98-69-1- PubChem CID
- 7402
- DTXSID
DTXSID4046571- ChEMBL
CHEMBL3188767- ChEBI
CHEBI:176767- UNII
- XIG6VCJ1KC
- EC Number
- 202-693-7
- Nikkaji
- J27.506I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 219
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Density
- 1.229 g/mL · 1.229 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5331(lit.)
- Flash point
- 230 °F · >230 °F
- pka
- -0.45 · -0.45±0.50(Predicted)
- Stability
- Combustible. Incompatible with strong oxidizing agents, strong bases.
- InChI
- InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
- InChIKey
- BRIXOPDYGQCZFO-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC=C(CC)C=C1
- CAS DataBase Reference
- 98 · 98-69-1(CAS DataBase Reference)
- FDA UNII
- 6 VCJ1KC · XIG6VCJ1KC
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-ethyl- (98-69-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-27-28-36/37/39-45
- RIDADR
- 2586 · UN 2586 8/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- Hazardous Substances Data
- 98 · 98-69-1(Hazardous Substances Data)
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Benzenesulfonic acid, 4-ethyl-
Benzenesulfonic acid, ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, ethyl- 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)
Benzenesulfonic acid, ethyl-: 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 not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryA corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (100%)
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxicology
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
Regulatory information
Regulatory Information
Chemical: Benzenesulfonic acid, 4-ethyl-
Benzenesulfonic acid, ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, ethyl- 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)
Benzenesulfonic acid, ethyl-: 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
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2586 8/PG 3
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- Hazardous Substances Data
- 98-69-1(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used in wastewater treatment; [HSDB]
Sewer and Wastewater Treatment [Category: Industry]
IN WASTEWATER TREATMENT
U.S. Production2023: 114,326 lb；2022: 110,375 lb；2021: 119,532 lb；2020: 60,128 lb
Consumer UsesCatalyst；Surfactant (surface active agent)
Industry UsesSurfactant (surface active agent)；Catalyst
Methods of ManufacturingSulfonation of ethylbenzene with sulfuric acid
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing；Plastics Material and Resin Manufacturing
Benzenesulfonic acid, 4-ethyl-: ACTIVE
Benzenesulfonic acid, ethyl-: ACTIVE
Applications
Uses4-Ethylbenzenesulfonic acid was used to dope high conducting polypyrrole thin films.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Additional notes
DefinitionChEBI: 4-ethylphenylsulfonic acid is a sulfonic acid derivative.
Related reactions
8 records
Linked notes
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