Basic information
- CAS
809280-27-1- Standard SMILES
CC(C(=O)O)S(C)(=O)=O- InChIKey
RBKUOSVTNSIAAB-UHFFFAOYSA-N- Molecular formula
- C4H8O4S
- Average molar mass
- 152.17 g/mol
- Monoisotopic mass
- 152.01432991
Names & identifiers
- Preferred name
- 2-(Methylsulfonyl)propanoic acid
- IUPAC
- 2-methylsulfonylpropanoic acid
- English name
- 2-methanesulfonylpropanoic acid
- Molecular formula
- C4H8O4S
- Molecular weight
- 152.17
Names & synonyms
2-(methylsulfonyl)propanoic acid809280-27-1RefChem:461405854-984-92-methanesulfonylpropanoic acid2-methylsulfonylpropanoic acidMFCD09932020SCHEMBL122392-methanesulfonylpropanoicacidJHB28027AKOS000175740AKOS016903115
Show more names
Propanoic acid, 2-(methylsulfonyl)-
SY177030DB-133910CS-0248219EN300-39405G26545AB01000593-01Z295403352
Database identifiers
- CAS
809280-27-1- PubChem CID
- 19085957
- EC Number
- 854-984-9
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 96.6 °C · 96.6 °C
- Boiling point
- 386.5 · 386.5±25.0 °C(Predicted)
- Density
- 1.375 · 1.375±0.06 g/cm3(Predicted)
- pka
- 2.49 · 2.49±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H302-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H302-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers5 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
上海旭仁化学科技有限公司021-31007982 18019432809 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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