StartseiteMCPWorkbenchSkills
StartseiteWorkbenchBenachrichtigungenMein Bereich
llms.txt · MCP-AnleitungDatenschutz · Nutzungsbedingungen · Supportv1.8.0
  1. Startseite
  2. /Verbindung

1-Iod-3-nitrobenzol

1-Iodo-3-nitrobenzene

HCID 12574
Neue NotizNeue ReaktionAnfrage stellen
Druckvorschau
GrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
645-00-1
Standard-SMILES
O=[N+]([O-])c1cccc(I)c1
InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N
Summenformel
C6H4INO2
Durchschnittliche Molmasse
249,01 g/mol
Monoisotopische Masse
248,92868

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

1-Iodo-3-nitrobenzene645-00-13-IodonitrobenzeneM-IODONITROBENZENEBenzene, 1-iodo-3-nitro-3-nitroiodobenzeneM-NITROIODOBENZENE3-iodo-1-nitrobenzene3-I-nitrobenzeneiodo-3-nitrobenzenemeta-nitroiodobenzeneDTXSID5025449
Weitere Namen anzeigen
1-iodo-3-nitro-benzenIodo-3-nitrobenzm-Nitrophenyliodide
F6TCH3TLL9NSC 35383-NITROPHENYL IODIDEEINECS 211-427-93-NITRO-1-IODOBENZENEAI3-15390NSC-3538M-NITROPHENYL IODIDE

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

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.94
Density1.9477 at 122 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Flash Point161 °F (NTP, 1992)
Boiling Point536 °F at 760 mmHg (NTP, 1992)
Melting Point97 to 100 °F (NTP, 1992)
Vapor Pressure0.00174 [mmHg]
Physical Description · 2 Einträge

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

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

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

DOT LabelFlammable Solid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the skin and eyes, methemoglobinemia and cyanosis.
Hazards SummaryA skin and eye irritant; May induce methemoglobinemia; [NTP] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion and skin absorption; Toxic by inhalation; [Sigma-Aldrich MSDS] See m-Nitrochlorobenzene.
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile1-IODO-3-NITROBENZENE is incompatible with strong bases and strong oxidizers. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesFlam. Sol. 1 (89.1%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid · 1 Eintrag

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 · 1 Eintrag

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.

Isolation and EvacuationExcerpt from ERG Guide 133 [Flammable Solids]:
Personal Protective Equipment (PPE) · 1 Eintrag

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

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

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

General Manufacturing InformationBenzene, 1-iodo-3-nitro-: ACTIVE
Anwendungen · 1 Eintrag

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.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

1-(3-Nitrophenyl)piperazine2-(3-Aminophenyl)pyridine1-Ethinyl-3-nitrobenzol3-Phenoxyanilin3-Aminobiphenyl

Ergänzende Hinweise

DefinitionChEBI: A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.

Zugehörige Reaktionen

85
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 87799
HRID 87799als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 93182
HRID 93182als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 100030
HRID 100030als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 103419
HRID 103419als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 119514
HRID 119514als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 202573
HRID 202573als EduktTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
Reaktionsgleichung von HRID 288175
HRID 288175als EduktTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
Reaktionsgleichung von HRID 332571
HRID 332571als Eduktuspto-grants-2014_11
Seite 1 von 11

Notizen zur Verbindung

Wird geladen…

Auf dieser SeiteGrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
Weitere Aktionen
Neue NotizNeue ReaktionAnfrage stellen