2,6-Dimethoxy-3-(methylsulfanyl)benzoic acid
Basic information
- CAS
1432681-96-3- Standard SMILES
COc1ccc(SC)c(OC)c1C(=O)O- InChIKey
JIAWNEVMLDUMIS-UHFFFAOYSA-N- Molecular formula
- C10H12O4S
- Average molar mass
- 228.27 g/mol
- Monoisotopic mass
- 228.04563003
Names & identifiers
- Preferred name
- 2,6-Dimethoxy-3-(methylsulfanyl)benzoic acid
- IUPAC
- 2,6-dimethoxy-3-methylsulfanylbenzoic acid
- English name
- 2,6-dimethoxy-3-(methylsulfanyl)benzoic acid
- Molecular formula
- C10H12O4S
- Molecular weight
- 228.26
Names & synonyms
2,6-dimethoxy-3-(methylsulfanyl)benzoic acid1432681-96-32,6-dimethoxy-3-methylsulfanylbenzoic acidDTXSID101260866HHC68196AKOS0334515832,6-dimethoxy-3-(methylsulfanyl)benzoicacidBenzoic acid, 2,6-dimethoxy-3-(methylthio)-EN300-125336Z1575082126
Database identifiers
- CAS
1432681-96-3- PubChem CID
- 71758034
- DTXSID
DTXSID101260866
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 373.7 · 373.7±42.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 3.83 · 3.83±0.10(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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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