3,5-dimethylbenzenesulfonic Acid
Basic information
- CAS
18023-22-8- Standard SMILES
Cc1cc(C)cc(S(=O)(=O)O)c1- InChIKey
QFVYAQIVJUCNSJ-UHFFFAOYSA-N- Molecular formula
- C8H10O3S
- Average molar mass
- 186.23 g/mol
- Monoisotopic mass
- 186.03506535
Names & identifiers
- Preferred name
- 3,5-dimethylbenzenesulfonic Acid
- IUPAC
- 3,5-dimethylbenzenesulfonic acid
- English name
- 3,5-Dimethylbenzenesulfonic acid
- Molecular formula
- C8H10O3S
- Molecular weight
- 186.23
Names & synonyms
3,5-dimethylbenzenesulfonic Acid18023-22-8DTXSID50275009RefChem:271949DTXCID302264583,5-dimethylbenzene-1-sulfonic acidBenzenesulfonic acid, 3,5-dimethyl-SCHEMBL646278SCHEMBL4337198SCHEMBL5872644SCHEMBL9776644QFVYAQIVJUCNSJ-UHFFFAOYSA-N
Show more names
VortioxetineImpurity903,5-dimethylbenzenesulfinic acid
MFCD17676545AKOS015890972SY498218EN300-3450602Z1255426498
Database identifiers
- CAS
18023-22-8- PubChem CID
- 32879
- DTXSID
DTXSID50275009- EC Number
- 142-743-4
- Nikkaji
- J185.635I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Density
- 1.286 · 1.286±0.06 g/cm3(Predicted)
- pka
- -0.47 · -0.47±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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