3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione
Basic information
- CAS
67302-30-1- Standard SMILES
CC(=O)C(Sc1ccc([N+](=O)[O-])cc1)C(C)=O- InChIKey
STQAWVPECAWACE-UHFFFAOYSA-N- Molecular formula
- C11H11NO4S
- Average molar mass
- 253.28 g/mol
- Monoisotopic mass
- 253.04087901
Names & identifiers
- Preferred name
- 3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione
- IUPAC
- 3-(4-nitrophenyl)sulfanylpentane-2,4-dione
- English name
- 3-(4-Nitro-phenylsulfanyl)-pentane-2,4-dione
- Molecular formula
- C11H11NO4S
- Molecular weight
- 253.27
Names & synonyms
67302-30-13-(4-nitro-phenylsulfanyl)-pentane-2,4-dioneRefChem:493357651-156-73-((4-nitrophenyl)thio)pentane-2,4-dione3-[(4-NITROPHENYL)SULFANYL]PENTANE-2,4-DIONECBMicro_0132853-(4-nitrophenyl)sulfanylpentane-2,4-dioneSCHEMBL6421123SMSF0004041AKOS001030291CB02844
Show more names
2,4-Pentanedione, 3-[(4-nitrophenyl)thio]-
NCGC00320116-01BIM-0013129.P001UPCMLD0ENAT0500-2479:0013-[(4-nitrophenyl)thio]-2,4-pentanedioneAB01316879-02Z56759117F0049-0013
Database identifiers
- CAS
67302-30-1- PubChem CID
- 787407
- EC Number
- 651-156-7
- Nikkaji
- J3.522.007K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 134 · 134-135 °C(Solv: ethanol (64-17-5))
- Boiling point
- 383 · 383.0±42.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 7.73 · 7.73±0.59(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · 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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications 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
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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