(2-Bromphenyl)essigsure

2-Bromophenylacetic acid

HCID 87754CAS 18698-97-0

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Grundinformationen

Standard-SMILES: O=C(O)Cc1ccccc1Br
InChIKey: DWXSYDKEWORWBT-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: 2-Bromophenylacetic acid
IUPAC: 2-(2-bromophenyl)acetic acid
Lokaler Name: (2-Bromphenyl)essigsure
Englischer Name: 2-Bromophenylacetic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

2-Bromophenylacetic acid18698-97-0Benzeneacetic acid, 2-bromo-EINECS 242-509-2DTXSID1075149RefChem:467295DTXCID5035903242-509-22-(2-bromophenyl)acetic acido-Bromophenylacetic acid(2-bromophenyl)acetic acidMFCD00004314

Weitere Namen anzeigen

2-BromophenyLTIMTEC-BB SBB006626RARECHEM AL BO 0109omophenylacetic acidLABOTEST-BB LT00454446(2-Bromphenyl)essigsure

ortho-bromophenylacetic acid(2-bromo-phenyl)-acetic acid2-(2-bromophenyl)-acetic acid2-Bromophenylacetic acid, 99%2-Bromophenylaceticacid2-Bromobenzeneacetic acid2-Bromobenzeneacetic Acid; o-Bromophenylacetic Acid2-bromo-phenylacetic acid

Datenbank-Bezeichner

CAS: 18698-97-0
PubChem CID: 87754
DTXSID: DTXSID1075149
ChEMBL: CHEMBL5400820
UNII: ET8T4B2RZF
EC Number: 242-509-2
Nikkaji: J27.550F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-106 °C(lit.)
Siedepunkt: 252.95 °C · 252.95°C (rough estimate)
Dichte: 1.5313 · 1.5313 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Very faint turbidity in methanol.
pka: 1 · pK1: 4.054 (25°C)
Aggregatzustand: Crystalline Powder, Crystals and/or Chunks
Farbe: White to light beige
BRN: 2250655 · 2250655
InChI: InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: DWXSYDKEWORWBT-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1Br
CAS Datenbank: 18698 · 18698-97-0(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2-Bromophenylacetic acid (18698-97-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (10%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzeneacetic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (10%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Bromophenylacetic acid has been used:as starting reagent in the synthesis of 8-methoxy-2-tetralonein the preparation of di-and tri-substituted 2-oxopiperazines on solid support