3-(4-Bromoanilino)-1-(2-thienyl)-1-propanone
Basic information
- CAS
93523-17-2- Standard SMILES
O=C(CCNc1ccc(Br)cc1)c1cccs1- InChIKey
MIXZWNKFQICKIW-UHFFFAOYSA-N- Molecular formula
- C13H12BrNOS
- Average molar mass
- 310.21 g/mol
- Monoisotopic mass
- 308.9823
Names & identifiers
- Preferred name
- 3-(4-Bromoanilino)-1-(2-thienyl)-1-propanone
- IUPAC
- 3-(4-bromoanilino)-1-thiophen-2-ylpropan-1-one
- English name
- 3-(4-Bromoanilino)-1-(2-thienyl)-1-propanone
- Molecular formula
- C13H12BrNOS
- Molecular weight
- 310.21
Names & synonyms
93523-17-23-[(4-bromophenyl)amino]-1-(thiophen-2-yl)propan-1-one3-(4-bromoanilino)-1-(2-thienyl)-1-propanone3-(4-bromoanilino)-1-thiophen-2-ylpropan-1-one3-((4-Bromophenyl)amino)-1-(thiophen-2-yl)propan-1-oneAKOS005109141JS-2732ST0558343-[(4-bromophenyl)amino]-1-(2-thienyl)propan-1-oneSALOR-INT L321478-1EA1-Propanone, 3-[(4-bromophenyl)amino]-1-(2-thienyl)-
Database identifiers
- CAS
93523-17-2- PubChem CID
- 676237
- EC Number
- 132-661-7
Properties
Computed structural properties
- XLogP
- 4.5
- 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
- 469 · 469.0±35.0 °C(Predicted)
- Density
- 1.498 · 1.498±0.06 g/cm3(Predicted)
- pka
- 3.41 · 3.41±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, P273, 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%)
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Compound notes
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