Grundinformationen
- Standard-SMILES
O=[N+]([O-])c1ccc(CBr)cc1- InChIKey
VOLRSQPSJGXRNJ-UHFFFAOYSA-N- Summenformel
- C7H6BrNO2
- Durchschnittliche Molmasse
- 216,03 g/mol
- Monoisotopische Masse
- 214,95819053
Überblick
4-nitrobenzyl bromide is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as a sensitiser and an allergen. It is a C-nitro compound and a member of benzyl bromides.
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitrobenzyl bromide
- IUPAC
- 1-(bromomethyl)-4-nitrobenzene
- Lokaler Name
- α-Brom-4-nitrotoluol
- Englischer Name
- 4-Nitrobenzyl bromide
- Summenformel
- C7H6BrNO2
- Molmasse
- 216.03
Namen und Synonyme
4-Nitrobenzyl bromide100-11-81-(Bromomethyl)-4-nitrobenzenep-Nitrobenzyl bromideBenzene, 1-(bromomethyl)-4-nitro-Nitrobenzyl bromide4-Nitrobenzylbromidep-(Bromomethyl)nitrobenzene4-(Bromomethyl)nitrobenzenealpha-Bromo-p-nitrotoluenealpha-BromoparanitrotolueneDTXSID7049392
Weitere Namen anzeigen
PARA NITRO BENZYL BROMIDE4NBB4-NitrobenzylAKOS BBS-00004545Nitrobenzyl broMidp-NitobenzylbromideNitro broMine benzyl
QCHRSPCHUEToluene, alpha-bromo-p-nitro-NSC-4609DTXCID4029351CHEBI:62822RefChem:525938202-820-6alpha-Bromo-4-nitrotoluene
Datenbank-Bezeichner
- CAS
100-11-8- PubChem CID
- 66011
- DTXSID
DTXSID7049392- ChEMBL
CHEMBL174047- ChEBI
CHEBI:62822- UNII
- QCHRSPCHUE
- EC Number
- 202-820-6
- Nikkaji
- J4.977H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 45,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 138
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials PropertiesDensity
Physical DescriptionOff-white or tan powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 98 °C · 98 °C
- Siedepunkt
- 265.51 °C · 265.51°C (rough estimate)
- Dichte
- 1.6841 · 1.6841 (rough estimate)
- Brechungsindex
- 1.612 · 1.6120 (estimate)
- storage temp.
- Store at RT.
- Löslichkeit
- soluble in Chloroform, Ethyl Acetate
- Aggregatzustand
- Crystalline Powder
- Farbe
- Light yellow to beige
- Wasserlöslichkeit
- It hydrolyzes in water. Soluble in alcohol and ether.
- BRN
- 742796 · 742796
- Stabilität
- Stable. Incomaptible with bases, amines, oxidizing agents, alcohols. May be moisture sensitive. Corrodes steel.
- InChI
- InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
- InChIKey
- VOLRSQPSJGXRNJ-UHFFFAOYSA-N
- SMILES
- C1(CBr)=CC=C([N+]([O-])=O)C=C1
- CAS Datenbank
- 100 · 100-11-8(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Benzene, 1-(bromomethyl)-4-nitro-(100-11-8)
- EPA chemische Informationen
- 1 · Benzene, 1-(bromomethyl)-4-nitro- (100-11-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 8 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzene, 1-(bromomethyl)-4-nitro-
Status: Active Update: 12-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30539
4-Nitrobenzyl bromide: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Intravenous LD50 (rat) = 56 mg/kg; [RTECS] An irritant; [REPROTOX] Hydrolyzed by water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 4-Nitrobenzyl chloride.
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
- F
- 10-19-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049085
- RTECS-Nr.
- XS7967000
- risk_code
- 34
- hazard_code
- C,Xi
- hazard_note
- Irritant/Corrosive
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1BSTOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzene, 1-(bromomethyl)-4-nitro-: ACTIVE
Anwendungen
Verwenden4-Nitrobenzyl bromide is used in the synthesis of di and tri-substituted azoles. It is also used in the preparation of N6-Benzyladenosine-5-uronamides as selective A3 adenosine agonists.
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Ergänzende Hinweise
DefinitionChEBI: A C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position.
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