4-{[2-Fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoic acid
Basic information
- CAS
389609-83-0- Standard SMILES
CS(=O)(=O)c1ccc(F)c(NC(=O)CCC(=O)O)c1- InChIKey
LAKQITNKYXFFCE-UHFFFAOYSA-N- Molecular formula
- C11H12FNO5S
- Average molar mass
- 289.28 g/mol
- Monoisotopic mass
- 289.04202182
Names & identifiers
- Preferred name
- 4-{[2-Fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoic acid
- IUPAC
- 4-(2-fluoro-5-methylsulfonylanilino)-4-oxobutanoic acid
- English name
- 4-{[2-Fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoicacid
- Molecular formula
- C11H12FNO5S
- Molecular weight
- 289.28
Names & synonyms
4-{[2-Fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoic acid4-((2-Fluoro-5-(methylsulfonyl)phenyl)amino)-4-oxobutanoic acid4-([2-fluoro-5-(methylsulfonyl)phenyl]amino)-4-oxobutanoic acid4-[[2-fluoro-5-(methylsulfonyl)phenyl]amino]-4-oxobutanoic acidRefChem:509011813-982-8389609-83-04-(2-fluoro-5-methylsulfonylanilino)-4-oxobutanoic acidMFCD002030954-{[2-Fluoro-5-(methylsulphonyl)phenyl]amino-4-oxobutanoic acidPeakdale1_000165HMS518H11
Show more names
Butanoic acid, 4-[[2-fluoro-5-(methylsulfonyl)phenyl]amino]-4-oxo-4-{[2-Fluoro-5-(methylsulphonyl)phenyl]amino-4-oxobutanoic acid 95+%
SCHEMBL7821295DTXSID00382252Butanoic acid,4-[[2-fluoro-5-(methylsulfonyl)phenyl]amino]-4-oxo-AKOS009158470F023713SR-01000384152SR-01000384152-14-(2-fluoro-5-methylsulfonyl-anilino)-4-oxo-butanoic acid
Database identifiers
- CAS
389609-83-0- PubChem CID
- 2782736
- DTXSID
DTXSID00382252- EC Number
- 813-982-8
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Melting point
- 176 · 176~178℃
- Boiling point
- 594.2 · 594.2±50.0 °C(Predicted)
- Density
- 1.474 · 1.474±0.06 g/cm3(Predicted)
- pka
- 4.47 · 4.47±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2915601990 · 2915601990
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2915601990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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