Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1ccccc1CCl- InChIKey
BXCBUWKTXLWPSB-UHFFFAOYSA-N- Summenformel
- C7H6ClNO2
- Durchschnittliche Molmasse
- 171,58 g/mol
- Monoisotopische Masse
- 171,00870611
Überblick
O-nitrobenzyl chloride appears as pale yellow crystals. Insoluble in water. Is thermally unstable.
Namen und Bezeichner
- Bevorzugter Name
- 2-Nitrobenzyl chloride
- IUPAC
- 1-(chloromethyl)-2-nitrobenzene
- Lokaler Name
- α-Chlor-2-nitrotoluol
- Englischer Name
- 2-Nitrobenzyl chloride
- Summenformel
- C7H6ClNO2
- Molmasse
- 171.58
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
612-23-7- PubChem CID
- 11921
- DTXSID
DTXSID9025744- ChEMBL
CHEMBL175193- UNII
- HB8U484NPM
- EC Number
- 210-300-5
- Nikkaji
- J2.993I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 45,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 146
Experimentelle und physikochemische Eigenschaften
Flash Point
greater than 235 °F (NTP, 1992)
Flash point > 235 °F
Physical Description
O-nitrobenzyl chloride appears as pale yellow crystals. Insoluble in water. Is thermally unstable.
Pale yellow crystals; [CAMEO]
Physikochemische Eigenschaften
- Schmelzpunkt
- 46 · 46-48 °C (lit.)
- Siedepunkt
- 127 · 127-133 °C/10 mmHg (lit.)
- Dichte
- 1 · 1,556 g/cm3
- Brechungsindex
- 1.5557 · 1.5557 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 98 % · ethanol: soluble98%
- Aggregatzustand
- Crystals, Crystalline Powder or Chunks
- Farbe
- Yellow to tan
- Wasserlöslichkeit
- Soluble in acetone, alcohol benzene, diethyl ether, and ethanol (98%). Insoluble in water.
- BRN
- 388396 · 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 · 612-23-7(CAS DataBase Reference)
- EPA chemische Informationen
- o-Nitrobenzyl chloride (612-23-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (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.
Gefahrenhinweise
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.
Sicherheit und Schutzausrüstung
Fire Fighting
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)
First Aid
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.
Nonfire Spill Response
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.
Toxikologische Informationen
Sicherheitsdaten
- F
- 19-21
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049090
- RTECS-Nr.
- XS9092000
- risk_code
- 34-36
- hazard_code
- C
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- packing_group
- II
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden2-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.
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