| CAS Number | 62088-12-4 |
| Catalog Number | AG00F5AB(AGN-PC-0T2Y70) |
| Chemical Name | Ethyl 4-(4-nitrophenyl)-3-oxobutanoate |
| IUPAC Name | ethyl 4-(4-nitrophenyl)-3-oxobutanoate |
| InChI | InChI=1S/C12H13NO5/c1-2-18-12(15)8-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6H,2,7-8H2,1H3 |
| InChI Key | UUTYXRRHMODSGX-UHFFFAOYSA-N |
| MDL Number | MFCD03844424 |
| Molecular Formula | C12H13NO5 |
| Molecular Weight | 251.2353 |
| SMILES | CCOC(=O)CC(=O)Cc1ccc(cc1)[N+]([O-])=O |
| Synonyms | Ethyl 4-(4-nitrophenyl)-3-oxobutanoate,
62088-12-4,
4-(4-NITRO-PHENYL)-3-OXO-BUTYRIC ACID ETHYL ESTER,
UUTYXRRHMODSGX-UHFFFAOYSA-N,
AC1LB34R,
SCHEMBL3176303,
CTK2F1891,
KS-00001KKE,
DTXSID90341752,
ZINC2518213,
MFCD03844424,
AKOS023601650,
SC-54653,
Ethyl 4-(4-nitrophenyl)-3-oxobutanoate #,
CS-0061612,
4-(4-Nitro-phenyl)-3-oxo-butyric acidethylester,
Butanoic acid, 4-(4-nitrophenyl)-3-oxo-, ethyl ester,
CID575498,
4- -3-OXO-BUTYRICACIDETHYLESTER,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.238g/mol |
| Monoisotopic Mass | 251.079g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 89.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number