3-Methylbenzenesulfonic acid;hydrate
Basic information
- CAS
312619-56-0- Standard SMILES
Cc1cccc(S(=O)(=O)O)c1.O- InChIKey
GHLYGGIKYFLYTH-UHFFFAOYSA-N- Molecular formula
- C7H10O4S
- Average molar mass
- 190.22 g/mol
- Monoisotopic mass
- 190.02997997
Names & identifiers
- Preferred name
- 3-Methylbenzenesulfonic acid;hydrate
- IUPAC
- 3-methylbenzenesulfonic acid;hydrate
- English name
- m-Toluenesulfonic acid monohydrate
- Molecular formula
- C7H10O4S
- Molecular weight
- 190.22
Names & synonyms
312619-56-0m-Toluenesulfonic acid hydrate3-methylbenzenesulfonic acid;hydrate342385-54-0RefChem:504140679-392-6684-160-23-Methylbenzenesulfonic acid hydrateM-TOLUENESULFONIC ACID MONOHYDRATEMFCD001671303-methylbenzene-1-sulfonic acid hydrate3-?Methylbenzenesulfoni?c Acid Monohydrate
Show more names
3-methylbenzenesulfonylacid
m-Toluenesulfonic acid 1-hydrate3-Methylbenzenesulfonic acid monohydrateParoxetine Impurity 343-Methylbenzenesulfonic acid hydrate(1:x)M-TOLUENESULPHONIC ACID MONOHYDRATELZK487P9TESCHEMBL15066843-Methylbenzenesulfonicacidhydrate
Database identifiers
- CAS
312619-56-0、342385-54-0- PubChem CID
- 53249652
- UNII
- LZK487P9TE
- EC Number
- 679-392-6、684-160-2
Properties
Computed structural properties
- Topological polar surface area
- 63.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 103 · 103-106°C
- Boiling point
- 165 °C · 165°C 0,1mm
- refractive index
- 1.527 · 1.5270
- Flash point
- 165 °C/0.1mm · 165°C/0.1mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Pale Brown
- Water Solubility
- Fully miscible in water.
- BRN
- 2208421 · 2208421
- Stability
- Hygroscopic
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
- Risk Statements
- 34 · 34
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Acute Tox. 3 (100%)
Skin Corr. 1B (100%)
Safety data
- ridadr
- 2585
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H314-H318
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usesm-Toluenesulfonic acid monohydrate is used in chemical research.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
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Compound notes
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