Nitrosobenzol

Nitrosobenzene

HCID 11473CAS 586-96-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=Nc1ccccc1
InChIKey: NLRKCXQQSUWLCH-UHFFFAOYSA-N
Summenformel: C6H5NO
Durchschnittliche Molmasse: 107,11 g/mol
Monoisotopische Masse: 107,03711378

Überblick

Nitrosobenzene is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a member of benzenes and a nitroso compound. It is functionally related to a benzene.

Namen und Bezeichner

Bevorzugter Name: Nitrosobenzene
IUPAC: nitrosobenzene
Lokaler Name: Nitrosobenzol
Englischer Name: Nitrosobenzene
Summenformel: C6H5NO
Molmasse: 107.11

Namen und Synonyme

NITROSOBENZENE586-96-9Benzene, nitroso-ZI9W9E8G2ZCHEBI:27986NSC-66479DTXSID7060417RefChem:166122DTXCID6042444209-591-1NOBMFCD00002059

Weitere Namen anzeigen

Niterosobenzenebenzene,nitroso-p-nitrosobenzene1-NitrosobenzeneNitrosobenzene>Nitrosobenzene,NOB

CHEMBL98797NSC66479EINECS 209-591-1NSC 66479UNII-ZI9W9E8G2Znitrosobenzolnitroso benzenenitroso-benzen

Datenbank-Bezeichner

CAS: 586-96-9
PubChem CID: 11473
DTXSID: DTXSID7060417
ChEMBL: CHEMBL98797
ChEBI: CHEBI:27986
UNII: ZI9W9E8G2Z
EC Number: 209-591-1
Nikkaji: J71.610C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 76,6

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.86

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-69 °C (lit.)
Siedepunkt: 59 °C/18 · 59 °C/18 mmHg (lit.)
Dichte: 1.1697 · 1.1697 (rough estimate)
Brechungsindex: 1.5389 · 1.5389 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Brown
BRN: 605688 · 605688
Stabilität: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
InChIKey: NLRKCXQQSUWLCH-UHFFFAOYSA-N
SMILES: O=Nc1ccccc1
CAS Datenbank: 586 · 586-96-9
NIST chemische Informationen: Benzene, nitroso-(586-96-9)
EPA chemische Informationen: Nitrosobenzene (586-96-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzene, nitroso-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

F: 9-23
wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29042000
RTECS-Nr.: DA6497525
risk_code: 20/21-25
hazard_code: T
safety_code: 26-36/37-45
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation