4-Isopropylbenzenesulfonic acid
Basic information
- CAS
16066-35-6- Standard SMILES
CC(C)c1ccc(S(=O)(=O)O)cc1- InChIKey
CVLHGLWXLDOELD-UHFFFAOYSA-N- Molecular formula
- C9H12O3S
- Average molar mass
- 200.26 g/mol
- Monoisotopic mass
- 200.05071541
Overview
4-(Propan-2-yl)benzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.
Names & identifiers
- Preferred name
- 4-Isopropylbenzenesulfonic acid
- IUPAC
- 4-propan-2-ylbenzenesulfonic acid
- English name
- 2(or 4)-(isopropyl)benzenesulphonic acid
- Molecular formula
- 2C9H12O3S
- Molecular weight
- 400.514
Names & synonyms
4-isopropylbenzenesulfonic acid16066-35-6p-cumenesulfonic acidBenzenesulfonic acid, 4-(1-methylethyl)-DTXSID1044932C99924DK5BDTXCID9024932RefChem:1070992240-210-1p-Cumenesulphonic acidCumenesulphonic acid122838-93-1
Show more names
2(OR4)-(1-METHYLETHYL)-BENZENESULFONICACIBenzenesulfonic acid, 2(or 4)-(1-methylethyl)-
4-propan-2-ylbenzenesulfonic acid4-(Propan-2-Yl)Benzene-1-Sulfonic Acidp-isopropylbenzene sulfonic acid37953-05-2MFCD001372734-(Propan-2-yl)benzenesulfonic acid4-Cumenesulfonic acid2(Or 4)-(isopropyl)benzenesulphonic acid
Database identifiers
- CAS
16066-35-6、28631-63-2、37953-05-2- PubChem CID
- 6640
- DTXSID
DTXSID1044932- ChEBI
CHEBI:173469- UNII
- C99924DK5B
- EC Number
- 240-210-1、249-112-3、253-730-9
- Nikkaji
- J27.510G
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 243
Experimental & physicochemical properties
Physical DescriptionLiquid
Collision Cross Section147.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6047523]
Physicochemical properties
- EPA Substance Registry System
- 2 · Benzenesulfonic acid, 2(or 4)-(1-methylethyl)- (28631-63-2)
- TSCA
- TSCA listed
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/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 32 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
Hazard information
Regulatory Information
Chemical: Benzenesulfonic acid, 2(or 4)-(1-methylethyl)-
Chemical: Benzenesulfonic acid, 4-(1-methylethyl)-
Chemical: Benzenesulfonic acid, (1-methylethyl)-
Benzenesulfonic acid, (1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, (1-methylethyl)- 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: p-cumenesulphonic acid (EC: 240-210-1)
Benzenesulfonic acid, 2(or 4)-(1-methylethyl)-: 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 Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
IMAP assessments - Benzenesulfonic acid, (1-methylethyl)-: Human health tier I assessment
Hazard Classes and Categories
Chemistry & industry
Uses & manufacturing
U.S. Production2022: 31,664 lb
Consumer UsesSurfactant (surface active agent)
Industry UsesProcessing aids, specific to petroleum production
General Manufacturing Information
Oil and Gas Drilling, Extraction, and Support activities
Benzenesulfonic acid, 4-(1-methylethyl)-: ACTIVE
Benzenesulfonic acid, 2(or 4)-(1-methylethyl)-: INACTIVE
Benzenesulfonic acid, (1-methylethyl)-: ACTIVE
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…