Basic information
- CAS
1149384-42-8- Standard SMILES
CSc1cccc(C(=O)O)c1C- InChIKey
LKBRTGCOFQHWPF-UHFFFAOYSA-N- Molecular formula
- C9H10O2S
- Average molar mass
- 182.24 g/mol
- Monoisotopic mass
- 182.04015073
Names & identifiers
- Preferred name
- 2-Methyl-3-(methylthio)benzoic acid
- IUPAC
- 2-methyl-3-methylsulfanylbenzoic acid
- English name
- 2-Methyl-3-(methylthio)benzoic acid
- Molecular formula
- C9H10O2S
- Molecular weight
- 182.24
Names & synonyms
2-methyl-3-(methylthio)benzoic acid1149384-42-8MFCD206602892-methyl-3-methylsulfanylbenzoic acid2-Methyl-3-methylsulfanyl-benzoic acid2-methyl-3-(methylsulfanyl)benzoic acidSCHEMBL2427544DTXSID701295124DB-356148CS-0195928H72839F633093
Show more names
Benzoic acid, 2-methyl-3-(methylthio)-
A1-02079
Database identifiers
- CAS
1149384-42-8- PubChem CID
- 57748592
- DTXSID
DTXSID701295124
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 313.9 · 313.9±35.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 3.8 · 3.80±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
Chemistry & industry
Suppliers2 total
南京代盟化工有限公司025-66800956 18800000000 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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