HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
9-Nitroanthracen
9-NA · 9-nitro-anthracen · 5-Nitroanthracene · 9-Nitroanthracene · Emodin Impurity 19 · Anthracene,9-nitro- · 9-Nitroanthracene>9-Nitroanthracene,97% · LABOTEST-BB LT02096509
Identifikatoren & physikalische Daten
| CAS No. | 602-60-8 |
|---|---|
| Summenformel | C14H9NO2 |
| Durchschnittliche Molmasse | 223,23 g/mol |
| Monoisotopische Masse | 223,06332853 g/mol |
| SMILES | O=[N+]([O-])c1c2ccccc2cc2ccccc12 |
| InChIKey | LSIKFJXEYJIZNB-UHFFFAOYSA-N |
| PubChem CID | 11767 |
| ChEMBL | CHEMBL166112 |
| ChEBI | CHEBI:82501 |
| EC No. | 210-021-9 |
| DTXSID | DTXSID5025730 |
| Lokaler Name | 9-Nitroanthracen |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 277 |
| Löslichkeit | less than 0.1 mg/mL at 64 °F (NTP, 1992) |
| Siedepunkt | 527 °F at 17 mmHg (NTP, 1992)275°C 17mm |
| Schmelzpunkt | 286 to 289 °F (NTP, 1992)141-144 °C(lit.) |
| Dampfdruck | 0.00000135 [mmHg] |
| Physical Description | 9-nitroanthracene is a yellow solid. (NTP, 1992)[CAMEO] |
| Kovats Retention Index | 2046357.42365.72122.5356.5356.59356.62356.69356.95357.11 |
| Collision Cross Section | 145.5 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID5025730]145.1 Ų [M-H]- [CCS Type: DTIonization: ESI- |
| Dichte | 1.1814 (rough estimate) |
| Brechungsindex | 1.4700 (estimate) |
| Flammpunkt | 275°C/17mm |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Aggregatzustand | powder |
| Farbe | Light yellow to Brown |
| BRN | 1877509 |
| Henry-Konstante | 1.6×101 mol/(m3Pa) at 25℃, Parnis et al. (2015) |
| InChI | 1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H |
| InChIKey | LSIKFJXEYJIZNB-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1c2ccccc2cc3ccccc13 |
| CAS Datenbank | 602-60-8(CAS DataBase Reference) |
| EPA chemische Informationen | 9-Nitroanthracene (602-60-8) |
Sicherheit & Vorschriften
| Brandgefahren | Flash point data are not available for this chemical, but it is probably combustible. (NTP, 1992) |
|---|---|
| Gesundheitsgefahren | ACUTE/CHRONIC HAZARDS: This compound may cause skin irritation on contact. (NTP, 1992) |
| Gefahrenübersicht | A skin irritant[CAMEO] A skin and respiratory tract irritantHarmful by ingestion[MSDSonline] It is mutagenic to Salmonella typhimurium. [IARC] See 1-Nitropyrene. |
| Reaktive Gruppe | Hydrocarbons, AromaticNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| Reactivity Profile | Aromatic nitro compounds, such as 9-NITROANTHRACENE, range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups. This compound may be sensitive to prolonged exposure to light. (NTP, 1992) |
| Air and Water Reactions | Insoluble in water. |
| Brandbekämpfung | Fires involving this compound should be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated area |
Anwendungen & Verwendung
Verwenden
9-nitroanthracene is a precursor of anthraquinones, which are often used as photosensitizers used in photodynamic therapy (PDT). Anthraquinone is also an important precursor for drugs such as Emodin (E523000), Aloe-emodin (A575400), and Rufgallol. 9-nitroanthracene has potential application in cancer therapy.