Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N- Summenformel
- C6H3ClN2O4
- Durchschnittliche Molmasse
- 202,55 g/mol
- Monoisotopische Masse
- 201,9781343
Namen und Bezeichner
- Bevorzugter Name
- 1-Chloro-2,4-Dinitrobenzene
- IUPAC
- 1-chloro-2,4-dinitrobenzene
- Lokaler Name
- 1-Chlor-2,4-dinitrobenzol
- Englischer Name
- 2,4-Dinitrochlorobenzene
- Summenformel
- C6H3ClN2O4
- Molmasse
- 202.55
Namen und Synonyme
1-chloro-2,4-dinitrobenzene2,4-Dinitrochlorobenzene97-00-7DinitrochlorobenzeneDNCBCDNB4-Chloro-1,3-dinitrobenzene2,4-Dinitrophenyl chlorideBenzene, 1-chloro-2,4-dinitro-Dinitrochlorobenzol1,3-Dinitro-4-chlorobenzene2,4-Dinitro-1-chlorobenzene
Weitere Namen anzeigen
CDNBM1-d24DNCBChlorodinitrobenzene2,4-Dinitrochloroben
6-Chloro-1,3-dinitrobenzene1-Chloro-2,4-dinitrobenzol1-Cloro-2,4-dinitrobenzeneNSC-6292DTXSID6020278GE3IBT7BMNCHEBI:347181-Chloro-2,4-dinitrobenzeen
Datenbank-Bezeichner
- CAS
97-00-7- PubChem CID
- 6
- DTXSID
DTXSID6020278- ChEMBL
CHEMBL292687- ChEBI
CHEBI:34718- UNII
- GE3IBT7BMN
- EC Number
- 202-551-4
- Nikkaji
- J3.974H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 91,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 224
Physikochemische Eigenschaften
- Schmelzpunkt
- 48 · 48-50 °C(lit.)
- Siedepunkt
- 315 °C · 315 °C(lit.)
- Dichte
- 314 · 314
- Dampfdichte
- 6.98 · 6.98 (vs air)
- Dampfdruck
- 1 hPa · 1 hPa (106 °C)
- Brechungsindex
- 1.5857 · 1.5857
- Flammpunkt
- 367 °F · 367 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- alcohol: very slightly soluble (cold)(lit.)
- Aggregatzustand
- Crystalline Mass, Chunks or Crystals and Powder
- Farbe
- Yellow to brown
- Geruch (Odor)
- Almond-like
- Explosionsgrenze
- 1.9 · 1.9-22%(V)
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,2136
- BRN
- 613161 · 613161
- Henry's Law Constant
- 3.5 · 3.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents, ammonia. Reacts violently with hydrazine hydrate.
- InChI
- 1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
- InChIKey
- VYZAHLCBVHPDDF-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O
- LogP
- 2.24 at · 2.24 at 23.3℃ and pH3.5-5.5
- CAS Datenbank
- 97 · 97-00-7(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Benzene, 1-chloro-2,4-dinitro-(97-00-7)
- EPA chemische Informationen
- 2 · 2,4-Dinitrochlorobenzene (97-00-7)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3441 6.1/PG II (CHLORODINITROBENZENES, SOLID)
- hs_code
- 2904 99 00
- RTECS-Nr.
- CZ0525000
- risk_code
- 23/24/25-33-50/53-43-41-38
- Toxizität
- LD50 orally in Rabbit: 640 mg/kg LD50 dermal Rabbit 130 mg/kg
- hazard_code
- T,N
- hazard_note
- Toxic
- safety_code
- 28-36/37-45-60-61-28A-24
- hazard_class
- 6.1
- packing_group
- II
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Giftige Stoffe Daten
- 97-00-7(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Selbstentzündungstemperatur
- 464 °C
Chemie und Industrie
Anwendungen
Verwenden1-Chloro-2,4-dinitrobenzene is a benzene derivative and is used in biochemical research as a substrate for glutathione S-transferase.
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Ergänzende Hinweise
DefinitionChEBI: 2,4-Dinitrochlorobenzene is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes.
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