α-Brom-4-nitro-o-kresol

2-Hydroxy-5-nitrobenzyl bromide

HCID 13044CAS 772-33-8

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(O)c(CBr)c1
InChIKey: KFDPCYZHENQOBV-UHFFFAOYSA-N
Summenformel: C7H6BrNO3
Durchschnittliche Molmasse: 232,03 g/mol
Monoisotopische Masse: 230,95310515

Überblick

A chemical reagent that reacts with and modifies chemically the tryptophan portion of protein molecules. Used for 'active site' enzyme studies and other protein studies. Sometimes referred to as Koshland's reagent.

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxy-5-nitrobenzyl bromide
IUPAC: 2-(bromomethyl)-4-nitrophenol
Lokaler Name: α-Brom-4-nitro-o-kresol
Englischer Name: 2-Hydroxy-5-nitrobenzyl bromide
Summenformel: C7H6BrNO3
Molmasse: 232.03

Namen und Synonyme

772-33-82-HYDROXY-5-NITROBENZYL BROMIDEalpha-Bromo-4-nitro-o-cresolPhenol, 2-(bromomethyl)-4-nitro-Koshland Reagent IKoshland's Reagent IDS4XZE4Z7To-Cresol, alpha-bromo-4-nitro-NSC-89704KOSHLAND REAGENT 1DTXSID9061124Koshland Reagent

Weitere Namen anzeigen

KOSHLAND IKOSHLAND'S REAGENTKoshland's reagent 1α-bromo-4-nitro-o-cresoα-bromo-4-nitro-o-cresola-Bromo-4-nitro-o-cresol2-BROMOMETHYL-4-NITROPHENOL

Koshlands ReagentReagent, KoshlandReagent, KoshlandsKoshlands Reagent IReagent I, Koshland'sRefChem:87448DTXCID50479562 Hydroxy 5 nitrobenzyl Bromide

Datenbank-Bezeichner

CAS: 772-33-8
PubChem CID: 13044
DTXSID: DTXSID9061124
UNII: DS4XZE4Z7T
EC Number: 212-248-9
Nikkaji: J6.973F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-149 °C(lit.)
Siedepunkt: 383 · 383.0±32.0 °C(Predicted)
Dichte: 1.795 · 1.795
Brechungsindex: 1.609 · 1.6090 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: 25 mg/mL, · chloroform: soluble25mg/mL, clear, yellow
pka: 6.16 · 6.16±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Beige to light brown
BRN: 1868798 · 1868798
InChI: InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKey: KFDPCYZHENQOBV-UHFFFAOYSA-N
SMILES: C1(O)=CC=C([N+]([O-])=O)C=C1CBr
CAS Datenbank: 772 · 772-33-8(CAS DataBase Reference)
EPA chemische Informationen: 2 · Phenol, 2-(bromomethyl)-4-nitro- (772-33-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 41 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29089990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

Verwendung und Herstellung

General Manufacturing InformationPhenol, 2-(bromomethyl)-4-nitro-: INACTIVE

Anwendungen

Verwenden2-Hydroxy-5-nitrobenzyl bromide is a chemical reagent that reacts with and modifies chemically the tryptophan portion of protein molecules..