4-Nitrophenylformiat

4-Nitrophenyl formate

HCID 74628

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 1865-01-6
Standard-SMILES: O=COc1ccc([N+](=O)[O-])cc1
InChIKey: IEXRKQFZXJSHOB-UHFFFAOYSA-N
Summenformel: C7H5NO4
Durchschnittliche Molmasse: 167,12 g/mol
Monoisotopische Masse: 167,02185764

Namen und Bezeichner

Bevorzugter Name: 4-Nitrophenyl formate
IUPAC: (4-nitrophenyl) formate
Lokaler Name: 4-Nitrophenylformiat
Englischer Name: 4-Nitrophenyl formate
Summenformel: C7H5NO4
Molmasse: 167.12

Namen und Synonyme

4-Nitrophenyl formateFormic acid, 4-nitrophenyl esterEINECS 217-473-6NSC 154301DTXSID8062026RefChem:100103DTXCID8035893217-473-6IEXRKQFZXJSHOB-UHFFFAOYSA-N1865-01-6p-Nitrophenyl formate(4-nitrophenyl) formate

Weitere Namen anzeigen

TIMTEC-BB SBB008045(4-nitrophenyl) methanoate4-Nitrophenyl formate >=97.0% (HPLC)

Formic acid 4-nitrophenyl esterFormic acid, p-nitrophenyl esterMFCD000147134-nitrophenylformateSC 154301SCHEMBL8432SCHEMBL8433CHEMBL3272659

Datenbank-Bezeichner

CAS: 1865-01-6
PubChem CID: 74628
DTXSID: DTXSID8062026
ChEMBL: CHEMBL3272659
EC Number: 217-473-6
Nikkaji: J199.677K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-74 °C
Siedepunkt: 279 · 279.0±32.0 °C(Predicted)
Dichte: 1.363 · 1.363±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Crystalline Powder or Crystals
Farbe: White to off-white
Wasserlöslichkeit: Hydrolyzes in water. Soluble in dichloromethane.
BRN: 1950897 · 1950897
Major Application: peptide synthesis
InChI: 1S/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H
InChIKey: IEXRKQFZXJSHOB-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(OC=O)cc1
CAS Datenbank: 1865 · 1865-01-6(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Nitrophenyl formate(1865-01-6)
EPA chemische Informationen: 4 · Formic acid, 4-nitrophenyl ester (1865-01-6)

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)

Aggregated GHS information provided per 4 reports by companies from 1 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.