2-(4-(Methylsulfanyl)phenyl)-2-oxoacetaldehyde
Basic information
- CAS
58950-88-2- Standard SMILES
CSc1ccc(C(=O)C=O)cc1- InChIKey
FFOLNXONBCWUFQ-UHFFFAOYSA-N- Molecular formula
- C9H8O2S
- Average molar mass
- 180.23 g/mol
- Monoisotopic mass
- 180.02450067
Names & identifiers
- Preferred name
- 2-(4-(Methylsulfanyl)phenyl)-2-oxoacetaldehyde
- IUPAC
- 2-(4-methylsulfanylphenyl)-2-oxoacetaldehyde
- English name
- Benzeneacetaldehyde, 4-(methylthio)-α-oxo-
- Molecular formula
- C9H8O2S
- Molecular weight
- 180.22362
Names & synonyms
2-[4-(methylsulfanyl)phenyl]-2-oxoacetaldehyde58950-88-22-(4-(Methylsulfanyl)phenyl)-2-oxoacetaldehydeRefChem:456535891-219-82-(4-(Methylthio)phenyl)-2-oxoacetaldehydeSCHEMBL3047673ICA95088AKOS0174052332-(4-methylsulfanylphenyl)-2-oxoacetaldehyde2-(4-methylsulfanylphenyl)-2-oxo-acetaldehydeEN300-115293
Show more names
Benzeneacetaldehyde, 4-(methylthio)-α-oxo-Benzeneacetaldehyde, 4-?(methylthio)?-?α-?oxo-
Z2289798581
Database identifiers
- CAS
58950-88-2- PubChem CID
- 17828987
- EC Number
- 891-219-8
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 293.2 · 293.2±32.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(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.
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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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