1-Brom-4-nitrobenzol

1-Bromo-4-nitrobenzene

HCID 11466CAS 586-78-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Br)cc1
InChIKey: ZDFBKZUDCQQKAC-UHFFFAOYSA-N
Summenformel: C6H4BrNO2
Durchschnittliche Molmasse: 202,01 g/mol
Monoisotopische Masse: 200,94254047

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1-Bromo-4-nitrobenzene
IUPAC: 1-bromo-4-nitrobenzene
Lokaler Name: 1-Brom-4-nitrobenzol
Englischer Name: 1-Bromo-4-nitrobenzene
Summenformel: C6H4BrNO2
Molmasse: 202.01

Namen und Synonyme

1-Bromo-4-nitrobenzene586-78-74-Bromonitrobenzene4-NitrobromobenzeneP-BROMONITROBENZENEBenzene, 1-bromo-4-nitro-p-Nitrobromobenzene4-Nitrophenyl bromidep-Nitrophenyl bromideAI3-15384NSC-3526W2D6WLV889

Weitere Namen anzeigen

nitrobromobenzene4-Nitro-1-bromobenzene1-BroMo-4-nitrobenzene, 99% 25GR1-Brom-4-nitrobenzol4-nitrophenylbromide

DTXSID7060415RefChem:430669DTXCID6042442209-583-84-bromo-1-nitrobenzene1-bromo-4-nitro-benzeneMFCD000072804-Nitro-bromobenzene

Datenbank-Bezeichner

CAS: 586-78-7
PubChem CID: 11466
DTXSID: DTXSID7060415
UNII: W2D6WLV889
EC Number: 209-583-8
Nikkaji: J29.536A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.6

Vapor Pressure0.00989 [mmHg]

Physical DescriptionCream colored or brown powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 124 · 124-126 °C(lit.)
Siedepunkt: 255 · 255-256 °C(lit.)
Dichte: 1 · 1,95 g/cm3
Brechungsindex: 1.606 · 1.6060 (estimate)
Flammpunkt: 254 · 254-256°C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: soluble in Chloroform
Aggregatzustand: Crystalline Powder
Farbe: Light yellow
Wasserlöslichkeit: insoluble
BRN: 636964 · 636964
Henry's Law Constant: 2.2 · 2.2×10-1 mol/(m3Pa) at 25℃, Li et al. (2014)
InChI: 1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChIKey: ZDFBKZUDCQQKAC-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Br)cc1
CAS Datenbank: 586 · 586-78-7(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-bromo-4-nitro-(586-78-7)
EPA chemische Informationen: 1 · Benzene, 1-bromo-4-nitro- (586-78-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, 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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzene, 1-bromo-4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

Nitrobromobenzenes: May cause skin, eye, and mucous membrane irritation; Toxic by ingestion, inhalation, and skin absorption; [CAMEO] A skin and strong eye irritant; May induce methemoglobinemia; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

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 3459 6.1/PG III (NITROBROMOBENZENES, SOLID)
hs_code: 29049085
RTECS-Nr.: CY9040550
risk_code: 22-36/37/38-20/21/22-62-51/53-46-45
hazard_code: Xn,Xi
safety_code: 36/37/39-26-22-61-53-45
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 Oral