Grundinformationen
- Standard-SMILES
Cc1ccc([N+](=O)[O-])c(C)c1- InChIKey
BBUPBICWUURTNP-UHFFFAOYSA-N- Summenformel
- C8H9NO2
- Durchschnittliche Molmasse
- 151,16 g/mol
- Monoisotopische Masse
- 151,06332853
Überblick
1,3-dimethyl-4-nitrobenzene is a light yellow to amber liquid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitro-m-xylene
- IUPAC
- 2,4-dimethyl-1-nitrobenzene
- Lokaler Name
- 4-Nitro-m-xylol
- Englischer Name
- 4-Nitro-1,3-dimethylbenzene
- Summenformel
- C8H9NO2
- Molmasse
- 151.16
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
89-87-2- PubChem CID
- 6991
- DTXSID
DTXSID2025135- ChEMBL
CHEMBL3182934- UNII
- 7EM84EUE05
- EC Number
- 201-947-4
- Nikkaji
- J44.130I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 45,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 153
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 7 · 7-9 °C(lit.)
- Siedepunkt
- 244 °C · 244 °C(lit.)
- Dichte
- 1.117 g/mL · 1.117 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.549(lit.)
- Flammpunkt
- 225 °F · 225 °F
- storage temp.
- 30 °C · Store below +30°C.
- Aggregatzustand
- Liquid
- Farbe
- Clear yellow
- Wasserlöslichkeit
- 133 mg/L · 133 mg/L (20 ºC)
- BRN
- 1865656 · 1865656
- Henry's Law Constant
- 3.9 · 3.9×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Stabilität
- Stable. Incompatible with strong bases, strong oxidizing agents.
- InChI
- 1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
- InChIKey
- BBUPBICWUURTNP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(c(C)c1)[N+]([O-])=O
- CAS Datenbank
- 89 · 89-87-2(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzene, 2,4-dimethyl-1-nitro-(89-87-2)
- EPA chemische Informationen
- 4 · 4-Nitro-m-xylene (89-87-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (98.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
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: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol 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 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1665 6.1/PG 2
- hs_code
- 29042000
- risk_code
- 22-20/21/22-36/37/38-23/24/25
- hazard_code
- Xn,T
- safety_code
- 36/37-45-36/37/39-26-13
- hazard_class
- 6.1
- packing_group
- II
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
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