CAS 24057-28-1 Pyridine 4-methylbenzene-1-sulfonate (HCID 161440)

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Basic information

CAS: 24057-28-1
Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1.c1ccncc1
InChIKey: ZDYVRSLAEXCVBX-UHFFFAOYSA-N
Molecular formula: C12H13NO3S
Average molar mass: 251.3 g/mol
Monoisotopic mass: 251.06161428

Overview

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Names & identifiers

Preferred name: Pyridine 4-methylbenzene-1-sulfonate
IUPAC: 4-methylbenzenesulfonic acid;pyridine
English name: Pyridinium p-Toluenesulfonate
Molecular formula: C12H13NO3S
Molecular weight: 251.3

Names & synonyms

pyridine 4-methylbenzenesulfonate4-methylbenzenesulfonic acid;pyridinepyridine 4-methylbenzene-1-sulfonateMFCD00013108pyridinium p-toluene sulfonate (ppts)SCHEMBL20958CS-D1126Pyridinium p-toluenesulfonate, 98%pyridinium p-toluenesulfonate (ppts)4-methylbenzenesulfonate,pyridin-1-iumAKOS016023749AC-9542

Show more names

PPTSPPTPYRIDINIUM 4-TOLUENESULFONATEpyridinium para-toluenesulfonatePYRIDINIUM TOSYLATEpyridin-1-iuM 4-MethylbenzenesulfonatePYRIDINE P-TOLUENESULFONATEPYRIDINIUM TOLUENE-4-SULFONATEpyridinium toluene-4-sulphonate

FP71575PB47449AS-11309BP-21239SY0056684-methylbenzene-1-sulfonic acid; pyridine4-Methylbenzene-1-sulfonic acid--pyridine (1/1)F044338

Database identifiers

CAS

Properties

Computed structural properties

Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 117 · 117-120 °C
Density: 1.2829 · 1.2829 (rough estimate)
vapor pressure: 40 Pa · 40Pa at 20℃
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: DMSO (Sparingly), Methanol (Slightly)
form: Crystalline Powder or Crystals
color: White to light beige
Water Solubility: decomposes
Sensitive: Moisture Sensitive
BRN: 3764305 · 3764305
InChI: InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H
InChIKey: ZDYVRSLAEXCVBX-UHFFFAOYSA-N
SMILES: C1(S(=O)(=O)O)C=CC(C)=CC=1.C1=CC=NC=C1
CAS DataBase Reference: 24057 · 24057-28-1(CAS DataBase Reference)

Safety & regulation

Safety data

F: 9-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29333100
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

UsesAs a co-catalyst with L-proline improved both yield and enantioselectivity of an asymmetric aldol condensation between dioxanones and aldehydes.1

UsesPyridinium p-Toluenesulfate is used in the synthesis of a subdomain of the cytochrome P450 BM3 enzyme, for use in screening systems for drug candidates.

UsesPyridinium p-Toluenesulfonate is used in the synthesis of a subdomain of the cytochrome P450 BM3 enzyme, for use in screening systems for drug candidates.