4-(2-Pyridyldithio)butanoic acid
Basic information
- CAS
250266-79-6- Standard SMILES
O=C(O)CCCSSc1ccccn1- InChIKey
SLMVEZKWNOGJPD-UHFFFAOYSA-N- Molecular formula
- C9H11NO2S2
- Average molar mass
- 229.3 g/mol
- Monoisotopic mass
- 229.02312094
Names & identifiers
- Preferred name
- 4-(2-Pyridyldithio)butanoic acid
- IUPAC
- 4-(pyridin-2-yldisulfanyl)butanoic acid
- English name
- 250266-79-6
- Molecular formula
- C9H11NO2S2
- Molecular weight
- 229.32
Names & synonyms
250266-79-64-(2-pyridyldithio)butanoic acidRefChem:512754631-058-04-(pyridin-2-yldisulfanyl)butanoic acidAcid-C3-SSPy4-(pyridin-2-yldisulfaneyl)butanoic acidMFCD259615204-(2-Pyridyldisulfanyl)butanoic Acid4-(pyridin-2-yldisulfanyl)butanoicacidAcid-3-SSPySCHEMBL123215
Show more names
4-(2-Pyridinyldithio)butanoic acid4-(2-(pyridin-2-yl)disulfanyl)butanoic acid4-(Pyridin-2-yldisulfanyl)butanoic acid , Acid-C3-SSPy
orb1690793SLMVEZKWNOGJPD-UHFFFAOYSA-NAKOS0407578294-(pyridin-2-yldisulfanyl)butyric acidButanoic acid, 4-(2-pyridinyldithio)-AS-93415BP-14072DA-50163
Database identifiers
- CAS
250266-79-6- PubChem CID
- 11629990
- EC Number
- 631-058-0
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 411.6 · 411.6±41.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 4.59 · 4.59±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H315-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H315-H335
- Precautionary statements
- P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
15 records
Compound notes
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