| CAS Number | 90564-14-0 |
| Catalog Number | AG00390B(AGN-PC-00CUW5) |
| Chemical Name | 1-(2-methoxy-4-nitrophenyl)ethan-1-one |
| IUPAC Name | 1-(2-methoxy-4-nitrophenyl)ethanone |
| InChI | InChI=1S/C9H9NO4/c1-6(11)8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3 |
| InChI Key | KIBOJZSASSWCHN-UHFFFAOYSA-N |
| MDL Number | MFCD11847486 |
| Molecular Formula | C9H9NO4 |
| Molecular Weight | 195.1721 |
| SMILES | COC1=C(C(C)=O)C=CC([N+]([O-])=O)=C1 |
| Synonyms | 1-(2-METHOXY-4-NITROPHENYL)ETHANONE,
90564-14-0,
1-(2-methoxy-4-nitrophenyl)ethan-1-one,
SCHEMBL286591,
ZINC83184629,
AKOS030525246,
SC-32866,
FT-0763685,
Z2515207552,
1-(2-methoxy-4-nitro-phenyl)ethanone,
CID11622494,
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| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 195.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 195.174g/mol |
| Monoisotopic Mass | 195.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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