2-Methylbenzenesulfonic acid

HCID 6925CAS 88-20-0
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Basic information

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

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 1 item

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 · 2 items

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

Suppliers50 total

合肥翰刚医药科技有限公司+8618062405514 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
湖北云镁科技有限公司027-59206672 18995657604 · [email protected]

Additional notes

DefinitionChEBI: 2-Methylbenzenesulfonic acid is an organosulfur compound and a sulfonic acid derivative.

Related reactions

409 records
New reaction record

Linked notes

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