Basic information
- CAS
59057-35-1- Standard SMILES
Cc1cc(C)c(S(=O)O)c(C)c1- InChIKey
CGRMGOGJWHPCFJ-UHFFFAOYSA-N- Molecular formula
- C9H12O2S
- Average molar mass
- 184.26 g/mol
- Monoisotopic mass
- 184.05580079
Overview
See also: 2,4,6-Trimethyl-benzenesulfinic acid (annotation moved to).
Names & identifiers
- Preferred name
- 2,4,6-Trimethylbenzenesulfinic acid
- IUPAC
- 2,4,6-trimethylbenzenesulfinic acid
- English name
- Benzenesulfinicacid, 2,4,6-trimethyl-
- Molecular formula
- C9H12O2S
- Molecular weight
- 184.26
Names & synonyms
2,4,6-trimethylbenzenesulfinic acid59057-35-1MFCD03940230NCIOpen2_002914SCHEMBL345129SCHEMBL12856118DTXSID503106012,4,6-trimethylbenzenesulfinicacidNSC229317AKOS022536468NSC-2293172,4,6-Trimethylbenzene-1-sulfinic acid
Show more names
Benzenesulfinicacid, 2,4,6-trimethyl-
Benzenesulfinic acid, 2,4,6-trimethyl-CS-0205191
Database identifiers
- CAS
59057-35-1- PubChem CID
- 313678
- DTXSID
DTXSID50310601
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 100 °C · 100 °C
- Boiling point
- 363.4 · 363.4±52.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 1.43 · 1.43±0.11(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2930909899 · 2930909899
Safety & regulation
Safety data
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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