Basic information
- CAS
93523-12-7- Standard SMILES
O=C(CCNc1ccc(Cl)cc1)c1cccs1- InChIKey
ZZZFOCAZUGVOPL-UHFFFAOYSA-N- Molecular formula
- C13H12ClNOS
- Average molar mass
- 265.76 g/mol
- Monoisotopic mass
- 265.0328129
Names & identifiers
- Preferred name
- 3-(4-Chloroanilino)-1-(2-thienyl)-1-propanone
- IUPAC
- 3-(4-chloroanilino)-1-thiophen-2-ylpropan-1-one
- English name
- 3-(4-CHLOROANILINO)-1-(2-THIENYL)-1-PROPANONE
- Molecular formula
- C13H12ClNOS
- Molecular weight
- 265.76
Names & synonyms
93523-12-73-(4-Chloroanilino)-1-(2-thienyl)-1-propanone3-[(4-chlorophenyl)amino]-1-(thiophen-2-yl)propan-1-one3-(4-chloroanilino)-1-thiophen-2-ylpropan-1-one3-((4-Chlorophenyl)amino)-1-(thiophen-2-yl)propan-1-oneSMR000193653CBMicro_009831Oprea1_121061MLS000583420CHEMBL1370985ZZZFOCAZUGVOPL-UHFFFAOYSA-NHMS1666C02
Show more names
1-Propanone, 3-[(4-chlorophenyl)amino]-1-(2-thienyl)-
HMS2564I15SMSF0009912AKOS005108446CB12680JS-2229BIM-0009789.P001CS-03593953-(4-chloroanilino)-1-(2-thienyl)propan-1-one
Database identifiers
- CAS
93523-12-7- PubChem CID
- 587745
- ChEMBL
CHEMBL1370985- EC Number
- 146-037-7
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 57.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Boiling point
- 451.2 · 451.2±30.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- pka
- 3.61 · 3.61±0.50(Predicted)
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%)
Chemistry & industry
Suppliers5 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
BIONET-INTER[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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