CAS 1878-81-5 (p-Acetylphenoxy)acetic acid (HCID 74655)

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Grundinformationen

CAS: 1878-81-5
Standard-SMILES: CC(=O)c1ccc(OCC(=O)O)cc1
InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Namen und Bezeichner

Bevorzugter Name: (p-Acetylphenoxy)acetic acid
IUPAC: 2-(4-acetylphenoxy)acetic acid
Lokaler Name: (p-Acetylphenoxy)essigsure
Englischer Name: 4-Acetylphenoxyacetic acid
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

(p-Acetylphenoxy)acetic acidAcetic acid, (4-acetylphenoxy)-EINECS 217-524-2AI3-15464DTXSID60172090NSC 9356RefChem:406792DTXCID9094581217-524-21878-81-54-Acetylphenoxyacetic acid2-(4-acetylphenoxy)acetic acid

Weitere Namen anzeigen

AI315464AI3 15464AKOS BB-94442-(4-acetylphenoxy)acetate2-(4-acetylphenoxy)aceticaci4-ethylacylphenoxyacetic acid

(4-Acetylphenoxy)acetic AcidAcetic acid, 2-(4-acetylphenoxy)-P-ACETYLPHENOXYACETIC ACIDMFCD00014363D7E8EH5KLBCHEMBL84623(4-Acetylphenyloxy)acetic acid(4-Acetyl-phenoxy)-acetic acid

Datenbank-Bezeichner

CAS: 1878-81-5
PubChem CID: 74655
DTXSID: DTXSID60172090
ChEMBL: CHEMBL84623
UNII: D7E8EH5KLB
EC Number: 217-524-2
Nikkaji: J199.694K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 216

Experimentelle und physikochemische Eigenschaften

LogP1.08

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 175 · 175-177 °C (dec.) (lit.)
Löslichkeit: 25 mg/mL, · methanol: soluble25mg/mL, clear, colorless to faintly yellow
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 1956136 · 1956136
InChI: 1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(OCC(O)=O)cc1
CAS Datenbank: 1878 · 1878-81-5(CAS DataBase Reference)

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
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

Anwendungen

Verwenden4-Acetylphenoxyacetic acid is suitable as a test compound in the study of phenylacetic acid transport system (PATS) of Pseudomonas putida U by the aerobic catabolism of phenylacetic acid derivative used as the sole carbon source.