5-Methoxy-2-nitrophenol

HCID 219635CAS 704-14-3

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Grundinformationen

Standard-SMILES: COc1ccc([N+](=O)[O-])c(O)c1
InChIKey: NRTULWPODYLFOJ-UHFFFAOYSA-N
Summenformel: C7H7NO4
Durchschnittliche Molmasse: 169,13 g/mol
Monoisotopische Masse: 169,0375077

Namen und Bezeichner

Bevorzugter Name: 5-Methoxy-2-nitrophenol
IUPAC: 5-methoxy-2-nitrophenol
Englischer Name: 5-Methoxy-2-nitrophenol
Summenformel: C7H7NO4
Molmasse: 169.13

Namen und Synonyme

5-Methoxy-2-nitrophenol704-14-3DTXSID20277212RefChem:103032DTXCID70228370621-062-0InChI=1/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1HPhenol, 5-methoxy-2-nitro-2-Hydroxy-4-methoxynitrobenzene2-Nitro-5-methoxyphenolMFCD001009325-methoxy-2-nitro-phenol

Weitere Namen anzeigen

FR-2322NSC 1167TIMTEC-BB SBB0086095-METHOZY-2-NITROPHENOL5-methoxy-2-nitrophenolate

3-Methoxy-6-nitrophenolNSC-11673-Hydroxy-4-nitroanisoleNSC11672-Hydroxy-4-methoxynitrobenzene; 2-Nitro-5-methoxyphenol; 3-Methoxy-6-nitrophenol; NSC 1167TQ53BN6LHX2-hydroxy4-methoxynitrobenzeneSCHEMBL1852678

Datenbank-Bezeichner

CAS: 704-14-3
PubChem CID: 219635
DTXSID: DTXSID20277212
UNII: TQ53BN6LHX
EC Number: 621-062-0
Nikkaji: J246.510H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 75,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-94 °C(lit.)
Siedepunkt: 298.4 °C · 298.4°C (rough estimate)
Dichte: 1.367 · 1.367
Brechungsindex: 1.583 · 1.5830 (rough estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 6.95 · 6.95±0.13(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: Yellow
CAS Datenbank: 704 · 704-14-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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: 29095000
risk_code: 37/38-41-36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Methoxy-2-nitrophenol is a reagent in the synthesis of conformationally constrained spirocycles, which are used as CCR1 antagonists. 5-Methoxy-2-nitrophenol is also used in the preparation of phenylsulfonyl aminophenoxybenzoates which can serve as EP1 receptor antagonists.