Basic information
- CAS
38502-65-7- Standard SMILES
COc1ccc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1- InChIKey
SDBZUDCLSHEYEN-UHFFFAOYSA-N- Molecular formula
- C16H13NO5
- Average molar mass
- 299.28 g/mol
- Monoisotopic mass
- 299.07937252
Names & identifiers
- Preferred name
- 1-(4-Methoxyphenyl)-3-(4-nitrophenyl)propane-1,3-dione
- IUPAC
- 1-(4-methoxyphenyl)-3-(4-nitrophenyl)propane-1,3-dione
- English name
- 1-(4-Methoxy-phenyl)-3-(4-nitro-phenyl)-propane-1,3-dione
- Molecular formula
- C16H13NO5
- Molecular weight
- 299.28
Names & synonyms
1-(4-methoxyphenyl)-3-(4-nitrophenyl)propane-1,3-dione38502-65-7NSC61624NCIOpen2_002570SCHEMBL11974558DTXSID00959367SDBZUDCLSHEYEN-UHFFFAOYSA-NNSC-61624AKOS0243257781-(4-nitrophenyl)-3-(4-methoxyphenyl)propan-1,3-dione1-(4-methoxyphenyl)-3-(4-nitrophenyl)-1,3-propanedione1,3-Propanedione, 1-(4-methoxyphenyl)-3-(4-nitrophenyl)-
Show more names
1-(4-Methoxy-phenyl)-3-(4-nitro-phenyl)-propane-1,3-dione
Database identifiers
- CAS
38502-65-7- PubChem CID
- 247238
- DTXSID
DTXSID00959367- EC Number
- 118-724-1
- Nikkaji
- J2.912.013G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 415
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (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 CategoriesEye Irrit. 2 (100%)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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