Grundinformationen
- Standard-SMILES
Cc1ccc(S(=O)(=O)O)cc1.O- InChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-N- Summenformel
- C7H8O3S.H2O
- Durchschnittliche Molmasse
- 190,22 g/mol
- Monoisotopische Masse
- 190,0299798
Namen und Bezeichner
- Bevorzugter Name
- p-Toluenesulfonic acid monohydrate
- IUPAC
- 4-methylbenzenesulfonic acid;hydrate
- Englischer Name
- p-Toluenesulfonic acid monohydrate
- Summenformel
- C7H10O4S
- Molmasse
- 190.22
Namen und Synonyme
p-Toluenesulfonic acid monohydrate6192-52-54-methylbenzenesulfonic acid hydrateBenzenesulfonic acid, 4-methyl-, monohydrate4-toluenesulfonic acid monohydrateDTXSID50443163BTO78GAFFDTXCID3024316RefChem:169388612-715-04-Methylbenzenesulfonic acid monohydratep-Toluenesulphonic acid monohydrate
Weitere Namen anzeigen
PTSATOLUENE-4-SULFONIC ACIDTSOH.H2OPTSA.H2OPTXTOLUENESULFONIC ACID MONOHYDRATETOLUENE-4-SULFONIC ACID MONOHYDRATEPTSA Monohydrate
p-Toluene sulfonic acid monohydrate4-methylbenzene-1-sulfonic acid hydrate4-methylbenzenesulfonic acid;hydratepara-toluenesulfonic acid monohydrateMFCD00142137p-toluenesulfonic acid hydrateC7H10O4S4-methylbenzenesulphonic acid hydrate
Datenbank-Bezeichner
- CAS
6192-52-5- PubChem CID
- 521998
- DTXSID
DTXSID5044316- ChEMBL
CHEMBL3183883- UNII
- 3BTO78GAFF
- EC Number
- 612-715-0、695-067-1、953-847-1
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 63,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 206
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
Melting Point107 °C
Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 96 · 96-99 °C(lit.)
- Siedepunkt
- 140 °C · 140°C 20mm
- Dichte
- 1 · 1,24 g/cm3
- Dampfdichte
- 5.9 · 5.9 (vs air)
- Brechungsindex
- 1 · 1,382-1,384
- Flammpunkt
- 180 °C · 180 °C
- storage temp.
- 5 °C · Store at +5°C to +30°C.
- Löslichkeit
- 2 O: · H2O: 0.1 g/mL, clear
- Aggregatzustand
- Solid
- Farbe
- White to pink
- PH
- 1 · 1 (650g/l, H2O, 20℃)(anhydrous substance)
- Wasserlöslichkeit
- soluble
- Merck
- 14 · 14,9533
- BRN
- 3568023 · 3568023
- Stabilität
- Stable. Incompatible with strong oxidizing agents, strong bases, most common metals. Protect from moisture.
- InChI
- 1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
- InChIKey
- KJIFKLIQANRMOU-UHFFFAOYSA-N
- SMILES
- [H]O[H].Cc1ccc(cc1)S(O)(=O)=O
- CAS Datenbank
- 6192 · 6192-52-5(CAS DataBase Reference)
- EPA chemische Informationen
- 4 · Benzenesulfonic acid, 4-methyl-, monohydrate (6192-52-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (20.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 924 reports by companies from 39 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Gefahrenhinweise
Regulatory Information
Chemical: Benzenesulfonic acid, 4-methyl-, monohydrate
Toluene-4-sulphonic acid, monohydrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes skin burns and corneal damage; Causes effects on transaminases in acute inhalation studies of rats; Causes somnolence and effects on food intake in oral lethal-dose studies of rats and mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See p-Toluenesulfonic acid.
Hazard Classes and Categories
Skin Corr. 1C (20.5%)
Skin Irrit. 2 (100%)
Acute Tox. 4 (100%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
4.2 [mg/m3]
47 [mg/m3]
280 [mg/m3]
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
- F
- 3
- wgk
- -
- tsca
- Yes
- ridadr
- UN 2585 8/PG 3
- hs_code
- 29041000
- RTECS-Nr.
- XT6300000
- risk_code
- 36/37/38-34-37
- Toxizität
- LD50 orally in Rabbit: 2570 mg/kg
- hazard_code
- Xi,C
- safety_code
- 26-37-45-36/37/39
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Irrit. 2Met. Corr. 1Skin Irrit. 2STOT SE 3
- Selbstentzündungstemperatur
- 600 °C
Chemie und Industrie
Anwendungen
Verwendenp-Toluenesulfonic acid monohydrate is used as a catalyst in the synthesis of resveratrol, in oxane derivatives as an antimalarial agent, as substituted piperidine and unsymmetrical benzyl. It acts as a catalyst in the preparation of 1,3,5-trisubstituted pyrazoles derivatives, selenated ketene dithioacetals, triazoloquinazolinone and benzimidazoquinazolinone derivatives. It also serves as an intermediate in the esterification and in reductive amination reactions.
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