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α-Chlor-2-nitrotoluol
1-(chloromethyl)-2-nitrobenzene · Benzene, 1-(chloromethyl)-2-nitro- · AKOS BBS-00004020 · O-NITROBENZYL CHLORIDE · 2-Nitrobenzyl chloride · A-CHLORO-O-NITROTOLUENE · α-chloro-2-nitrotoluene · à-chloro-2-nitrotoluene
Identifikatoren & physikalische Daten
| CAS No. | 612-23-7 |
|---|---|
| Summenformel | C7H6ClNO2 |
| Durchschnittliche Molmasse | 171,58 g/mol |
| Monoisotopische Masse | 171,00870611 g/mol |
| SMILES | O=[N+]([O-])c1ccccc1CCl |
| InChIKey | BXCBUWKTXLWPSB-UHFFFAOYSA-N |
| PubChem CID | 11921 |
| ChEMBL | CHEMBL175193 |
| EC No. | 210-300-5 |
| DTXSID | DTXSID9025744 |
| Lokaler Name | α-Chlor-2-nitrotoluol |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 146 |
| Stoffklassen | Nitrogen Compounds -> Nitros, Aromatic |
| SpringerMaterials Properties | Density |
| Dichte | 1.5557 (NTP, 1992) - Denser than waterwill sink1,556 g/cm3 |
| Löslichkeit | Insoluble (NTP, 1992)ethanol: soluble98%Soluble in acetone, alcohol benzene, diethyl ether, and ethanol (98%). Insoluble in water. |
| Flammpunkt | greater than 235 °F (NTP, 1992)Flash point > 235 °F>230 °F |
| Schmelzpunkt | 122 to 126 °F (NTP, 1992)46-48 °C (lit.) |
| Physical Description | O-nitrobenzyl chloride appears as pale yellow crystals. Insoluble in water. Is thermally unstable.Pale yellow crystals[CAMEO] |
| Siedepunkt | 127-133 °C/10 mmHg (lit.) |
| Brechungsindex | 1.5557 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystals, Crystalline Powder or Chunks |
| Farbe | Yellow to tan |
| BRN | 388396 |
| Stabilität | Stable. Incompatible with bases, moisture, acohols, oxidizing agents, amines. Corrodes steel. |
| InChI | 1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2 |
| InChIKey | BXCBUWKTXLWPSB-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccccc1CCl |
| CAS Datenbank | 612-23-7(CAS DataBase Reference) |
| EPA chemische Informationen | o-Nitrobenzyl chloride (612-23-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P203, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| DOT-Kennzeichnung | Corrosive |
| Brandgefahren | This compound is combustible. (NTP, 1992) |
| Gesundheitsgefahren | ACUTE/CHRONIC HAZARDS: Toxic. Lachrymator. Causes irritation on contact. Hazardous decomposition products. Mutagen. (NTP, 1992) |
| Gefahrenübersicht | ToxicLachrymatorMutagen[CAMEO] CorrosiveCauses burnsInhalation can cause chemical pneumonitis[MSDSonline] |
| Reaktive Gruppe | Halogenated Organic Compounds |
| Reactivity Profile | A halogenated aromatic nitro compound. Aromatic nitro compounds 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. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Corr. 1B (97.9%) |
| Brandbekämpfung | This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, 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. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Personal Protective Equipment (PPE) | MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves. |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29049090 |
| RTECS-Nr. | XS9092000 |
| R-Sätze (R) | 34-36 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45-27 |
| Gefahrenklasse | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Nitrobenzyl chloride has been used to introduce the photo labile 2-nitrobenzyl protecting group for the phenolic OH group of tyrosine. It is used as a pharmaceutical intermediate.