4-Nitrophenoxyessigsure

(4-Nitrophenoxy)acetic acid

HCID 15720CAS 1798-11-4

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Grundinformationen

Standard-SMILES: O=C(O)COc1ccc([N+](=O)[O-])cc1
InChIKey: AVDLFIONKHGQAP-UHFFFAOYSA-N
Summenformel: C8H7NO5
Durchschnittliche Molmasse: 197,14 g/mol
Monoisotopische Masse: 197,03242232

Namen und Bezeichner

Bevorzugter Name: (4-Nitrophenoxy)acetic acid
IUPAC: 2-(4-nitrophenoxy)acetic acid
Lokaler Name: 4-Nitrophenoxyessigsure
Englischer Name: 4-Nitrophenoxyacetic acid
Summenformel: C8H7NO5
Molmasse: 197.14

Namen und Synonyme

1798-11-44-Nitrophenoxyacetic acid(4-Nitrophenoxy)acetic acidAcetic acid, (4-nitrophenoxy)-DTXSID3061978RefChem:69486DTXCID8035710217-283-3p-Nitrophenoxyacetic acidAcetic acid, 2-(4-nitrophenoxy)-(4-Nitro-phenoxy)-acetic acidMFCD00017030

Weitere Namen anzeigen

2-(4-NITROPHENOXY)ACETIC ACIDba2690AKOS BB/0038AKOS B000976AKOS BBS-00007601RARECHEM AL BO 0661TIMTEC-BB SBB000363ART-CHEM-BB B0009764-Nitrophenoxyessigsurep-nitrophenoxy-aceticaci

Ba 2690ACETIC ACID, p-NITROPHENOXY-EINECS 217-283-3NSC 166278BRN 20519702-(4-Nitrophenoxy)aceticacidAI3-526102-(4-Nitrophenoxy)-acetic acid

Datenbank-Bezeichner

CAS: 1798-11-4
PubChem CID: 15720
DTXSID: DTXSID3061978
ChEMBL: CHEMBL177045
EC Number: 217-283-3
Nikkaji: J54.955J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 92,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-188 °C
Siedepunkt: 334.23 °C · 334.23°C (rough estimate)
Dichte: 1.5023 · 1.5023 (rough estimate)
Brechungsindex: 1.57 · 1.5700 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 1 · pK1:2.893 (25°C)
Farbe: Leaflets from MeOH or EtOH
CAS Datenbank: 1798 · 1798-11-4(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, (4-nitrophenoxy)- (1798-11-4)

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 (66.7%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.