2,4-Dimethylbenzenesulfonic acid

HCID 6938

Notes Reactions

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Basic information

CAS: 88-61-9
Standard SMILES: Cc1ccc(S(=O)(=O)O)c(C)c1
InChIKey: CHZLVSBMXZSPNN-UHFFFAOYSA-N
Molecular formula: C8H10O3S
Average molar mass: 186.23 g/mol
Monoisotopic mass: 186.03506518

Names & identifiers

Preferred name: 2,4-Dimethylbenzenesulfonic acid
IUPAC: 2,4-dimethylbenzenesulfonic acid
English name: 2,4-Dimethylbenzenesulfonic acid
Molecular formula: C8H10O3S
Molecular weight: 186.23

Names & synonyms

2,4-DIMETHYLBENZENESULFONIC ACID88-61-92,4-Xylenesulfonic acidm-Xylene-4-sulfonic acidm-Xylenesulfonic acidm-Xylene-4-sulphonic acidBenzenesulfonic acid, 2,4-dimethyl-EINECS 201-843-9BRN 1949917NMK3P488V0SXA-60DTXSID1047023

Show more names

Xylenesulfonic acid2,4-DSASucrose Impurity 6M-Xylene-4-sulfonic2,4-Dimethylbenzenesm-xylenesulfonicacid2,4-XYLENESULPHONICACIDVortioxetine Impurity 46

4-11-00-00500 (Beilstein Handbook Reference)RefChem:443774DTXCID90270232,4-dimethylbenzene-1-sulfonic acid2,4-Dimethyl-benzenesulfonic acidM-Xylene-4-sulfonic Acid HydrateMFCD00007483UNII-NMK3P488V0

Database identifiers

CAS: 88-61-9
PubChem CID: 6938
DTXSID: DTXSID1047023
ChEMBL: CHEMBL3305957
UNII: NMK3P488V0
EC Number: 201-843-9
Nikkaji: J4.294C

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 240

Experimental & physicochemical properties

Collision Cross Section138.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1041639]

Physicochemical properties

Melting point: 58 to · 58.0 to 64.0 °C
Boiling point: 290.72 °C · 290.72°C (rough estimate)
Density: 1.3286 · 1.3286 (rough estimate)
refractive index: 1.525 · 1.5250 (estimate)
pka: -0.36 · -0.36±0.50(Predicted)
form: powder to crystal
color: White to Almost white
Water Solubility: almost transparency
CAS DataBase Reference: 88 · 88-61-9(CAS DataBase Reference)
FDA UNII: 3 P488V0 · NMK3P488V0
EPA Substance Registry System: 2 · 2,4-Xylenesulfonic acid (88-61-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
RTECS: 5075000 · ZE5075000
TSCA: TSCA listed
HS Code: 2904.1 · 2904.10.3700

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 · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
rtecs: ZE5075000
hs_code: 2904.10.3700
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 2,4-dimethyl-: ACTIVE

Applications

Uses2,4-Xylenesulfonic Acid (cas# 88-61-9) is a useful research chemical for screening polar chemicals in water via trifunctional mixed-mode LC-MS.

Upstream & downstream products

Upstream raw materials

2,4-Xylenesulfonic acid

Downstream products

4-CHLORO-M-XYLENE

Suppliers67 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]

Related reactions

2 records

New reaction record

HRID 1271654As reactantuspto-grants-2007_04

HRID 1271657As reactantuspto-grants-2007_04

Compound notes

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