CAS 617-97-0 m-Toluenesulfonic acid (HCID 105362)

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Basic information

CAS: 617-97-0
Standard SMILES: Cc1cccc(S(=O)(=O)O)c1
InChIKey: JDQDSEVNMTYMOC-UHFFFAOYSA-N
Molecular formula: C7H8O3S
Average molar mass: 172.2 g/mol
Monoisotopic mass: 172.01941512

Names & identifiers

Preferred name: m-Toluenesulfonic acid
IUPAC: 3-methylbenzenesulfonic acid
English name: 3-Methylbenzenesulfonic Acid
Molecular formula: C7H8O3S
Molecular weight: 172.2

Names & synonyms

3-methylbenzenesulfonic acid617-97-0m-toluenesulfonic acidToluene-3-sulfonic acidBenzenesulfonic acid, 3-methyl-UNII-07F29K368Y07F29K368YTOLUENE-M-SULFONIC ACIDM-METHYLBENZENESULFONIC ACIDRefChem:1548923-methylbenzene-1-sulfonic acidM-TOLUENESULPHONIC ACID MONOHYDRATE, 97

Show more names

m-Toulenesulfonic acid3-methylbenzenesulfonicaci3-Methylbenzensulfonic acidM-Toluenesulfonic acid hydrate3-ToluenesulfonicacidmonohydrateM-toluene sulfonic acid impurity 3m-Toluenesulfonicacidmonohydrate,97%

MFCD00051576meta-toluene sulfonic acid3-methylbenzenesulfonicacid5-Methylbenzenesulfonic acidNCIOpen2_001230SCHEMBL136546SCHEMBL330676SCHEMBL1237755

Database identifiers

CAS: 617-97-0
PubChem CID: 105362
DTXSID: DTXSID50860555
UNII: 07F29K368Y
EC Number: 836-018-8
Nikkaji: J44.084A

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 214

Physicochemical properties

Melting point: 155 · 155-156℃
Density: 1.34 · 1.340
storage temp.: Store at room temperature, keep dry and cool
pka: -0.53 · -0.53±0.15(Predicted)
Appearance: Light yellow to yellow Liquid
FDA UNII: 7 F29K368Y · 07F29K368Y
EPA Substance Registry System: 3 · Benzenesulfonic acid, 3-methyl- (617-97-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (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.