Basic information
- CAS
614-48-2- Standard SMILES
O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1- InChIKey
SMFBODMWKWBFOK-UHFFFAOYSA-N- Molecular formula
- C15H11NO3
- Average molar mass
- 253.25 g/mol
- Monoisotopic mass
- 253.07389321
Names & identifiers
- Preferred name
- 3-Nitrochalcone
- IUPAC
- 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one
Names & synonyms
DTXSID50870694RefChem:504492DTXCID30818392210-384-33-Nitrochalcone614-48-23-nitrobenzalacetophenone3-NitrobenzylideneacetophenoneCBDivE_001972SCHEMBL3359803CHEMBL1899914SMFBODMWKWBFOK-UHFFFAOYSA-N
Show more names
2-(3-Nitrobenzylidene)acetophenoneAKOS016037986NCGC00161439-02DB-0538943-(3-nitrophenyl)-1-phenyl-2-propen1-oneN09363-(3-nitrophenyl)-1-phenyl-2-propen-1-one3-(3-nitrophenyl)-1-phenyl-prop-2-en-1-one
Database identifiers
- CAS
614-48-2- PubChem CID
- 94862
- DTXSID
DTXSID50870694- ChEMBL
CHEMBL1899914- EC Number
- 210-384-3
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 353
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
17 records
Compound notes
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