compound introduction
物理描述 | 对硝基苯乙酮为黄色棱晶或亮黄色粉末。(NTP, 1992)
CAS number:100-19-6 molecular formula:C8H7NO3
物理描述 | 对硝基苯乙酮为黄色棱晶或亮黄色粉末。(NTP, 1992)
| Chinese alias | 4-硝基苯乙酮;1-(4-硝基苯基)乙酮;对硝基乙酰苯 | ||
| English alias | 4 inverted exclamation mark -Nitroacetophenone | p-Acetylnitrobenzene | Tox21_200265 | EN300-19195 | NITROACETOPHENONE, P- | AC1233 | 1-(4-Nitrophenyl)ethanone # | 1-Acetyl-4-nitrobenzene | 4nitro acetophenone | 4-nitro acetophenone | F0001-0011 | MLS0021 | ||
| CAS number | 100-19-6 | molecular formula | C8H7NO3 |
| molecular weight | 165.15 | Exact mass | ≥97% |
| PSA | 62.9 | logp | 1.5 |
| CAS | 100-19-6 |
| UNII | 4FM2J8HQ27 |
| HMDB ID | HMDB0256052 |
| KEGG ID | C02803 |
| ChEBI ID | 28735 |
| Wikidata | Q27103872 |
| ChEMBL ID | CHEMBL167997 |
| UN Number | 2811 |
| NSC Number | NSC Number: NSC41590 |
| PubChem CID | 7487 |
| Nikkaji Number | J803F |
| DSSTox Substance ID | DTXSID1025724 |
| Metabolomics Workbench ID | 51830 |
| European Community (EC) Number | 202-827-4 |
| PubChem Reference Collection SID | 505521632 |
| MEP ID | _25Q1B3AQ3 |
| XLogP3 | 1.5 |
| Complexity | 189 |
| Exact Mass | 165.042593085 |
| Boiling Point | 396 °F at 760 mmHg (NTP, 1992) |
| Formal Charge | 0 |
| Melting Point | 176 to 180 °F (NTP, 1992) |
| Vapor Pressure | 0.0024 [mmHg] |
| Chemical Classes | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| Heavy Atom Count | 12 |
| Molecular Weight | 165.15 |
| Monoisotopic Mass | 165.042593085 |
| Isotope Atom Count | 0 |
| Physical Description | Yellow solid; [CAMEO] Yellow chips or crystals; [Alfa Aesar MSDS] |
| Rotatable Bond Count | 1 |
| Dissociation Constants | iupacpka |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Topological Polar Surface Area | 62.9 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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