2-Methylbenzenesulfonic acid
Basic information
- CAS
88-20-0- Standard SMILES
Cc1ccccc1S(=O)(=O)O- InChIKey
LBLYYCQCTBFVLH-UHFFFAOYSA-N- Molecular formula
- C7H8O3S
- Average molar mass
- 172.2 g/mol
- Monoisotopic mass
- 172.01941512
Overview
2-Methylbenzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.
Names & identifiers
- Preferred name
- 2-Methylbenzenesulfonic acid
- IUPAC
- 2-methylbenzenesulfonic acid
- English name
- 2-Toluenesulfonic acid
- Molecular formula
- C7H8O3S
- Molecular weight
- 172.2
Names & synonyms
2-methylbenzenesulfonic acid88-20-0Toluene-2-sulfonic acido-toluenesulfonic acidBenzenesulfonic acid, 2-methyl-UNII-4ZHF5BMF7N4ZHF5BMF7NO-METHYLBENZENESULFONIC ACIDEINECS 201-809-3DTXSID1045035NSC-87381RefChem:88256
Show more names
Ortho toluene sulfonic acidSorafenib Impurity 472-methylbenzenesulfonylacido-Toluenesulfonic acid (8CI)2-methyl-benzenesulfonic aci2-Methyl-Benzenesulfonic Acid
DTXCID9025035201-809-32-Toluenesulfonic acidToluene-2-sulphonic acidMFCD000694422-methylbenzene-1-sulfonic acid2-Methyl Benzenesulfonic acidtoluenesulfonicacid
Database identifiers
- CAS
88-20-0- PubChem CID
- 6925
- DTXSID
DTXSID1045035- ChEMBL
CHEMBL3306053- ChEBI
CHEBI:173491- UNII
- 4ZHF5BMF7N
- EC Number
- 201-809-3
- Nikkaji
- J44.083C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 214
Experimental & physicochemical properties
Physical DescriptionLiquid
Collision Cross Section131.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2044553]
Physicochemical properties
- Melting point
- 67.5 °C · 67.5°C
- Boiling point
- 272.52 °C · 272.52°C (rough estimate)
- Density
- 1.3692 · 1.3692 (rough estimate)
- refractive index
- 1.5151 · 1.5151 (estimate)
- storage temp.
- Store at room temperature, keep dry and cool
- pka
- -0.53 · -0.53±0.15(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- 488.9 g/L · 488.9g/L(32.5 ºC)
- InChI
- InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
- InChIKey
- LBLYYCQCTBFVLH-UHFFFAOYSA-N
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
Warning
H315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzenesulfonic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-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)
Hazard Classes and CategoriesSkin Irrit. 2 (95.3%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,240,150 lb
Consumer UsesCatalyst
Industry UsesSurfactant (surface active agent)
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Benzenesulfonic acid, 2-methyl-: ACTIVE
Applications
UsesNatural gas hydrate promotion capabilities of the hydrotope o-Toluenesulfonic Acid as an additive was investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
409 records
Compound notes
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