Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1cccc(CCl)c1- InChIKey
APGGSERFJKEWFG-UHFFFAOYSA-N- Summenformel
- C7H6ClNO2
- Durchschnittliche Molmasse
- 171,58 g/mol
- Monoisotopische Masse
- 171,00870611
Überblick
M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- alpha-Chloro-m-nitrotoluene
- IUPAC
- 1-(chloromethyl)-3-nitrobenzene
- Lokaler Name
- α-Chlor-3-nitrotoluol
- Englischer Name
- 3-Nitrobenzyl chloride
- Summenformel
- C7H6ClNO2
- Molmasse
- 171.58
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
619-23-8- PubChem CID
- 12078
- DTXSID
DTXSID4025743- ChEMBL
CHEMBL1344952- UNII
- OJL133898O
- EC Number
- 210-586-1
- Nikkaji
- J7.042D
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
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
INSOL IN WATER; SOL IN ALCOHOL, ETHER, BENZENE, ACETIC ACID; VERY SOL IN ETHYL ACETATE, ACETONE
Boiling Point
343 to 361 °F at 30-35 mmHg (NTP, 1992)
175-183 °C @ 30-35 MM HG
Melting Point
113 to 117 °F (NTP, 1992)
45-47 °C
Physical Description
M-nitrobenzyl chloride is a yellow to brown solid. (NTP, 1992)
Pale yellow solid; [HSDB] Tan or yellow crystalline solid; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 43 · 43-47 °C(lit.)
- Siedepunkt
- 85 · 85-87 °C5 mm Hg(lit.)
- Dichte
- 1503 · 1503
- Brechungsindex
- 1.5577 · 1.5577 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- Crystalline Solid
- Farbe
- Light yellow to light brown
- Wasserlöslichkeit
- 0.1 g/100 · <0.1 g/100 mL at 22 ºC
- BRN
- 742794 · 742794
- InChI
- 1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
- InChIKey
- APGGSERFJKEWFG-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(CCl)c1
- CAS Datenbank
- 619 · 619-23-8(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Benzene, 1-(chloromethyl)-3-nitro-(619-23-8)
- EPA chemische Informationen
- 3 · 3-Nitrobenzyl chloride (619-23-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.
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.
DOT Emergency Guidelines
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Chlorotoluidines; Chlorotoluidines, liquid; Chlorotoluidines, solid/
For more DOT Emergency Guidelines (Complete) data for ALPHA-CHLORO-M-NITROTOLUENE (8 total), please visit the HSDB record page.
Sicherheit und Schutzausrüstung
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: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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
- 4.8-10-19-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049090
- RTECS-Nr.
- XS9090000
- risk_code
- 34-36
- hazard_code
- C
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- packing_group
- II
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Giftige Stoffe Daten
- 619-23-8(Hazardous Substances Data)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden3-Nitrobenzyl chloride was used in the synthesis of 8-chloropurine.
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