4-Hydroxyphenoxyessigsure

(4-Hydroxyphenoxy)acetic acid

HCID 15881

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Grundinformationen

CAS: 1878-84-8
Standard-SMILES: O=C(O)COc1ccc(O)cc1
InChIKey: PKGWLCZTTHWKIZ-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

4-Hydroxypheoxyacetate is a monocarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: (4-Hydroxyphenoxy)acetic acid
IUPAC: 2-(4-hydroxyphenoxy)acetic acid
Lokaler Name: 4-Hydroxyphenoxyessigsure
Englischer Name: 4-HYDROXYPHENOXYACETIC ACID
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

1878-84-84-Hydroxyphenoxyacetic acid2-(4-Hydroxyphenoxy)acetic acid(4-Hydroxyphenoxy)acetic acid6E65R48EBNRefChem:524056217-525-84-HydroxypheoxyacetateAcetic acid, (4-hydroxyphenoxy)-Acetic acid, 2-(4-hydroxyphenoxy)-MFCD00014362(4-Hydroxy-phenoxy)-acetic acid

Weitere Namen anzeigen

(4-hydroxyphenoxy)-aceticaci2-(4-hydroxyphenoxy)aceticaci(P-HYDROXYPHENOXY)ACETIC ACID4-Hydroxyphenoxyacetic acid, 98+%2-(4-Hydroxyphenoxy)ethanoic acid, 4-(Carboxymethoxy)phenol

P-HYDROXYPHENOXYACETIC ACIDCHEMBL297343Acetic acid, (p-hydroxyphenoxy)-2-(4-Hydroxyphenoxy)acetic Acid; (4-Hydroxyphenoxy)acetic Acid; O-(4-Hydroxyphenyl)glycolic Acid; p-Hydroxyphenoxyacetic AcidEINECS 217-525-8SCHEMBL274850(4-hydroxyphenoxy) acetic acidCHEBI:1881

Datenbank-Bezeichner

CAS: 1878-84-8
PubChem CID: 15881
DTXSID: DTXSID7062033
ChEMBL: CHEMBL297343
ChEBI: CHEBI:1881
UNII: 6E65R48EBN
EC Number: 217-525-8
Nikkaji: J199.695I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 149

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

Vapor Pressure0.0000185 [mmHg]

Physical DescriptionOff-white to beige crystalline powder; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 154 · 154-157 °C (lit.)
Siedepunkt: 372.6 · 372.6±17.0 °C(Predicted)
Dichte: 1.367 · 1.367±0.06 g/cm3(Predicted)
storage temp.: RT, stored under nitrogen
Löslichkeit: soluble in Methanol
Aggregatzustand: Fine Crystalline Powder
pka: 3.27 · 3.27±0.10(Predicted)
Farbe: Off-white to beige
BRN: 1952779 · 1952779
InChI: 1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey: PKGWLCZTTHWKIZ-UHFFFAOYSA-N
SMILES: OC(=O)COc1ccc(O)cc1
LogP: 0.65 · 0.650
CAS Datenbank: 1878 · 1878-84-8(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, (4-hydroxyphenoxy)- (1878-84-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; Harmful by ingestion; [Acros Organics MSDS] See 4-Chlorophenoxyacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29189990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 1 Eintrag

Verwenden2-(4-Hydroxyphenoxy)acetic Acid is used in the design, synthesis and evaluation of postulated transient intermediate and substrate analogues as inhibitors of 4-hyroxyphenylpyruvate dioxygenase. Acts as a reagent in the preparation, anti-HIV and kinesin Eg5 inhibitory activities, QSAR, and modeling studies of triazolothiadiazole and triazolothiadiazine derivatives. Synthesis of thiadiazolotriazin-4-ones and study of their mosquito-larvicidal and antibacterial properties.