3-(3-Fluoro-4-methylanilino)-1-(3-nitrophenyl)-1-propanone
Basic information
- CAS
882748-49-4- Standard SMILES
Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1F- InChIKey
OXZXQCRPYQTGRR-UHFFFAOYSA-N- Molecular formula
- C16H15FN2O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.10667051
Names & identifiers
- Preferred name
- 3-(3-Fluoro-4-methylanilino)-1-(3-nitrophenyl)-1-propanone
- IUPAC
- 3-(3-fluoro-4-methylanilino)-1-(3-nitrophenyl)propan-1-one
- English name
- 3-(3-FLUORO-4-METHYLANILINO)-1-(3-NITROPHENYL)-1-PROPANONE
- Molecular formula
- C16H15FN2O3
- Molecular weight
- 302.3
Names & synonyms
882748-49-43-(3-fluoro-4-methylanilino)-1-(3-nitrophenyl)-1-propanone3-[(3-fluoro-4-methylphenyl)amino]-1-(3-nitrophenyl)propan-1-one3-(3-fluoro-4-methylanilino)-1-(3-nitrophenyl)propan-1-one3-((3-Fluoro-4-methylphenyl)amino)-1-(3-nitrophenyl)propan-1-oneMFCD03932058AKOS005108618JS-23253-(3-fluoro-4-methyl-anilino)-1-(3-nitrophenyl)propan-1-oneSALOR-INT L171417-1EA1-Propanone, 3-[(3-fluoro-4-methylphenyl)amino]-1-(3-nitrophenyl)-
Database identifiers
- CAS
882748-49-4- PubChem CID
- 4068622
- EC Number
- 123-784-7
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Boiling point
- 455.7 · 455.7±45.0 °C(Predicted)
- Density
- 1.293 · 1.293±0.06 g/cm3(Predicted)
- pka
- 3.96 · 3.96±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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, 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 CategoriesAcute Tox. 4 (100%)
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Compound notes
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