p-Toluenesulfinic acid

HCID 10818

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Basic information

CAS: 536-57-2
Standard SMILES: Cc1ccc(S(=O)O)cc1
InChIKey: FXJVNINSOKCNJP-UHFFFAOYSA-N
Molecular formula: C7H8O2S
Average molar mass: 156.2 g/mol
Monoisotopic mass: 156.0245005

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: p-Toluenesulfinic acid
IUPAC: 4-methylbenzenesulfinic acid
English name: P-TOLUENESULFINIC ACID
Molecular formula: C7H8O2S
Molecular weight: 156.2

Names & synonyms

P-TOLUENESULFINIC ACID536-57-2Benzenesulfinic acid, 4-methyl-4-Toluenesulfinic acidToluene-4-sulphinic acidH3F863QFL6toluene-4-sulfinic acidPara-toluenesulfinic acidDTXSID90862432RefChem:858208DTXCID80197503208-638-3

Show more names

toluenesulfinicacidP-ToluenesulfinicAcitoluene-4-sulphinicacidBenzenesulfinic acid,4-methyl-p-Toluenesulfinic acid (6CI, 8CI)

4-Methylbenzenesulfinic acidMFCD000589794-methylbenzene-1-sulfinic acidp-toluenesulphinic acid4-Methyl-benzenesulfinicacid4-methyl-benzenesulfinic acidEscitalopram Impurity 39UNII-H3F863QFL6

Database identifiers

CAS: 536-57-2
PubChem CID: 10818
DTXSID: DTXSID90862432
UNII: H3F863QFL6
EC Number: 105-754-5、208-638-3
Nikkaji: J76.366G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 85 ° · 85°
Boiling point: 250.45 °C · 250.45°C (rough estimate)
Density: 1.2474 · 1.2474 (rough estimate)
refractive index: 1.5248 · 1.5248 (estimate)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 1 · pK1:1.7 (25°C)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)
InChIKey: FXJVNINSOKCNJP-UHFFFAOYSA-N
SMILES: C1(S(O)=O)=CC=C(C)C=C1
FDA UNII: 3 F863QFL6 · H3F863QFL6
EPA Substance Registry System: 4 · Benzenesulfinic acid, 4-methyl- (536-57-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
RTECS: 7260000 · GZ7260000
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
rtecs: GZ7260000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfinic acid, 4-methyl-: ACTIVE

Applications

Usesp-toluenesulfinic acid is used in preparation of alkyl, vinyl, and allyl sulfones; starting material for the preparation of chiral sulfoxides; mild acid catalyst.