Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1cccc(I)c1- InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N- Summenformel
- C6H4INO2
- Durchschnittliche Molmasse
- 249,01 g/mol
- Monoisotopische Masse
- 248,92867637
Überblick
Monoclinic prisms or tan solid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 1-Iodo-3-nitrobenzene
- IUPAC
- 1-iodo-3-nitrobenzene
- Lokaler Name
- 1-Iod-3-nitrobenzol
- Englischer Name
- 1-Iodo-3-nitrobenzene
- Summenformel
- C6H4INO2
- Molmasse
- 249.01
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
645-00-1- PubChem CID
- 12574
- DTXSID
DTXSID5025449- ChEMBL
CHEMBL115511- ChEBI
CHEBI:67123- UNII
- F6TCH3TLL9
- EC Number
- 211-427-9
- Nikkaji
- J96.180I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 45,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 134
Experimentelle und physikochemische Eigenschaften
Physical Description
Monoclinic prisms or tan solid. (NTP, 1992)
Prisms or tan solid; mp = 36-38 deg C; [CAMEO]
Physikochemische Eigenschaften
- Schmelzpunkt
- 36 · 36-38 °C (lit.)
- Siedepunkt
- 280 °C · 280 °C (lit.)
- Dichte
- 1.9477 · 1.9477
- Flammpunkt
- 161 °F · 161 °F
- storage temp.
- Refrigerator (+4°C) + Flammables area
- Aggregatzustand
- powder to lump to clear liquid
- Farbe
- Light yellow to Yellow
- Wasserlöslichkeit
- insoluble
- BRN
- 1525167 · 1525167
- Stabilität
- Stable. Highly flammable. Incompatible with strong bases, strong oxidizing agents.
- InChI
- 1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
- InChIKey
- CBYAZOKPJYBCHE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(I)c1
- CAS Datenbank
- 645 · 645-00-1(CAS DataBase Reference)
- NIST chemische Informationen
- m-Iodonitrobenzene(645-00-1)
- EPA chemische Informationen
- m-Iodonitrobenzene (645-00-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H228 (89.1%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
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 stored, weighed and diluted, wear an 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)
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29049090
- risk_code
- 20/21/22-36/37/38-36-33-11
- hazard_code
- Xn,F,Xi
- safety_code
- 26-36/37/39-45-16-36
- hazard_class
- 4.1
- Speicherklasse
- 4.1B - Flammable solid hazardous materials
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden1-Iodo-3-nitrobenzene was used in the synthesis of 5-substituted pyrrolo[3,2-b]pyridine amide and 3′-nitro-4-methylthiobiphenyl. It was used in palladium(0) catalyzed cross-coupling reaction between heteroarylzinc iodide and unsaturated iodide.
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Ergänzende Hinweise
DefinitionChEBI: A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.
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