3-[(4-Chlorophenyl)thio]pentane-2,4-dione
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Basic information
- CAS
132787-93-0- Standard SMILES
CC(=O)C(Sc1ccc(Cl)cc1)C(C)=O- InChIKey
GJLNLPQGSJDWOM-UHFFFAOYSA-N- Molecular formula
- C11H11ClO2S
- Average molar mass
- 242.72 g/mol
- Monoisotopic mass
- 242.0168285
Names & identifiers
- Preferred name
- 3-[(4-Chlorophenyl)thio]pentane-2,4-dione
- IUPAC
- 3-(4-chlorophenyl)sulfanylpentane-2,4-dione
- English name
- 3-[(4-CHLOROPHENYL)THIO]PENTANE-2,4-DIONE
- Molecular formula
- C11H11ClO2S
- Molecular weight
- 242.72
Names & synonyms
132787-93-03-[(4-chlorophenyl)thio]pentane-2,4-dione3-((4-Chlorophenyl)thio)pentane-2,4-dione3-(4-chlorophenyl)sulfanylpentane-2,4-dione3-(4-chloro-phenylsulfanyl)-pentane-2,4-dione2,4-Pentanedione,3-[(4-chlorophenyl)thio]-MFCD001785142,4-Pentanedione, 3-[(4-chlorophenyl)thio]-Maybridge1_0089443-[(4-chlorophenyl)sulfanyl]pentane-2,4-dioneHMS566O12SCHEMBL3778692
Show more names
DTXSID90352303GJLNLPQGSJDWOM-UHFFFAOYSA-NSBB099637AKOS003620714CCG-2556283-(4-chlorophenylthio)pentane-2,4-dioneDB-008267CS-0334450
Database identifiers
- CAS
132787-93-0- PubChem CID
- 722646
- DTXSID
DTXSID90352303- EC Number
- 164-015-5
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Melting point
- 69 °C · 69 °C
- Boiling point
- 330 · 330.0±42.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 8.12 · 8.12±0.59(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 271 · P271-P260-P280
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2930909899 · 2930909899
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)
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
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P271-P260-P280
Related reactions
7 records
Compound notes
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