(4-Bromphenoxy)essigsure

p-Bromophenoxyacetic acid

HCID 74657CAS 1878-91-7

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Grundinformationen

Standard-SMILES: O=C(O)COc1ccc(Br)cc1
InChIKey: SZEBGAQWWSUOHT-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95786

Namen und Bezeichner

Bevorzugter Name: p-Bromophenoxyacetic acid
IUPAC: 2-(4-bromophenoxy)acetic acid
Lokaler Name: (4-Bromphenoxy)essigsure
Englischer Name: p-Bromophenoxyacetic acid
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

p-Bromophenoxyacetic acidbromophenoxyacetic acidRefChem:5521061878-91-74-Bromophenoxyacetic acid2-(4-bromophenoxy)acetic acid(4-Bromophenoxy)acetic acidAcetic acid, (4-bromophenoxy)-Acetic acid, 2-(4-bromophenoxy)-p-Bromophenoxyacetatep-Bromophenoxyacetic acvidAcetic acid, (p-bromophenoxy)-

Weitere Namen anzeigen

AKOS BBB/216AKOS BBS-00001063IFLAB-BB F1924-0026p-BroMophenoxyaceticLABOTEST-BB LT000003284-BroMophenoxacetic acid2-(4-bromophenoxy)acetate

MFCD00093070QM8SNH9TP7NSC-650854-BromophenoxyaceticAcidEINECS 217-530-5NSC 65085p-BromophenoxyaceticacidEnamine_001972

Datenbank-Bezeichner

CAS: 1878-91-7
PubChem CID: 74657
DTXSID: DTXSID2062034
ChEMBL: CHEMBL173307
UNII: QM8SNH9TP7
EC Number: 217-530-5
Nikkaji: J137.006E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 152

Physikochemische Eigenschaften

Schmelzpunkt: 149 · 149-153 °C(lit.)
Siedepunkt: 337.9 · 337.9±17.0 °C(Predicted)
Dichte: 1.6494 · 1.6494 (rough estimate)
Brechungsindex: 1.473 · 1.4730 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.09 · 3.09±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: SZEBGAQWWSUOHT-UHFFFAOYSA-N
SMILES: OC(=O)COc1ccc(Br)cc1
CAS Datenbank: 1878 · 1878-91-7(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, (4-bromophenoxy)- (1878-91-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29189900
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-(4-bromophenoxy)-: INACTIVE

Anwendungen

Verwenden4-Bromophenoxyacetic acid may be used as a starting material in the preparation of radioiodinated phenoxyacetic acid derivatives with potential application as radiopharmaceuticals.